(1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

• ChemBase编号: 119455
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: N12[C@@H]([C@@H]3[C@@H]4[C@@H](C1)CCCN4CCC3)CCCC2=O
• Canonical SMILES: O=C1CCC[C@H]2N1C[C@H]1CCCN3[C@@H]1[C@@H]2CCC3
• InChI: InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1
• InChIKey: ZSBXGIUJOOQZMP-BHPKHCPMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadecan-6-one
• IUPAC传统名: (1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadecan-6-one
• 别名: (4(1)S,7aR,13aR,13bR)-dodecahydro-1H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10(4(1)H)-one; Sophoridine

登记号

• CAS号: 6882-68-4
• PubChem SID: 162107974
• PubChem CID: 165549

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3545308
• LogD (pH = 7.4): -1.248441
• Log P: 1.0759273
• 摩尔折射率: 71.4485 cm^3
• 极化性: 28.175423 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil

药理学性质

• 生物活性机理: Antioxidant; Enhancer of sodium and calcium channels blocking

产品相关信息

• 生物来源: Alkaloid from roots of Sophora flavescens (Leguminosae)
• 应用领域: Antiarrhythmic; Antioxidant

参考文献

• Kamalitdinov, D. et al., Khim. Prir. Soedin., 1967, 3, 352; Chem. Nat. Compd. (Engl. Transl.), 1967, 3, 297, (isol)
• Yunusov, T.K. et al., Khim. Prir. Soedin., 1972, 8, 200; Chem. Nat. Compd. (Engl. Transl.), 1972, 8, 201, (ir)
• Monakhova, T.E. et al., Khim. Prir. Soedin., 1973, 9, 59; Chem. Nat. Compd. (Engl. Transl.), 1973, 9, 52, (deriv)
• Vul'fson, N.S. et al., Khim. Geterotsikl. Soedin., 1974, 10, 251; Chem. Heterocycl. Compd. (Engl. Transl.), 1974, 10, 221, (ms)
• Kamaev, F.G. et al., Khim. Prir. Soedin., 1974, 10, 744; Chem. Nat. Compd. (Engl. Transl.), 1974, 10, 765, (pmr, struct)
• Morinaga, K. et al., Chem. Pharm. Bull., 1978, 26, 2483, (pmr)
• Kuchkarov, S. et al., Khim. Prir. Soedin., 1979, 15, 364; Chem. Nat. Compd. (Engl. Transl.), 1979, 15, 364, (isol)
• Ibragimov, B.T. et al., Khim. Prir. Soedin., 1982, 18, 71; Chem. Nat. Compd. (Engl. Transl.), 1982, 18, 66, (rev, stereochem)