(15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase编号: 187382
• 分子式: C26H35NO3
• 平均质量: 409.561
• 单一同位素质量: 409.26169399
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)CCN5CCCCC5)cc4)CC3)CC2)CCC1=O)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C)CCN1CCCCC1
• InChI: InChI=1S/C26H35NO3/c1-26-13-11-21-20-8-6-19(30-25(29)12-16-27-14-3-2-4-15-27)17-18(20)5-7-22(21)23(26)9-10-24(26)28/h6,8,17,21-23H,2-5,7,9-16H2,1H3/t21?,22?,23?,26-/m0/s1
• InChIKey: KBZHXUQCKRKJLU-DUXDILMASA-N

名称和登记号

名称

• IUPAC标准名: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC传统名: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(piperidin-1-yl)propanoate

登记号

• PubChem SID: 164243292
• PubChem CID: 16396811

理论计算性质

• Acid pKa: 19.957535
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.139686
• LogD (pH = 7.4): 3.8297205
• Log P: 5.198733
• 摩尔折射率: 118.5043 cm^3
• 极化性: 46.430798 Å^3
• 极化表面积: 46.61 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