6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5,9-dimethyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 212543
• 分子式: C37H37NO5
• 平均质量: 575.69338
• 单一同位素质量: 575.26717329
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC3C(CC1)(O)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(C(C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C37H37NO5/c1-23-29(15-16-33(39)38-19-18-37(41)17-7-6-10-28(37)21-38)36(40)43-35-24(2)34-31(20-30(23)35)32(22-42-34)27-13-11-26(12-14-27)25-8-4-3-5-9-25/h3-5,8-9,11-14,20,22,28,41H,6-7,10,15-19,21H2,1-2H3
• InChIKey: CZLCKUSTJXXOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5,9-dimethyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-[3-(4a-hydroxy-octahydroisoquinolin-2-yl)-3-oxopropyl]-5,9-dimethyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164268453
• PubChem CID: 4965165

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.2359257
• LogD (pH = 7.4): 6.23593
• Log P: 6.2359304
• 摩尔折射率: 166.9271 cm^3
• 极化性: 68.12943 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds