1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(4-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 227180
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CCn2c3c(cc2)c(ccc3)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCn1ccc2c1cccc2C
• InChI: InChI=1S/C21H28N2O2/c1-16-5-4-7-19-18(16)8-12-22(19)13-9-20(24)23-14-11-21(25)10-3-2-6-17(21)15-23/h4-5,7-8,12,17,25H,2-3,6,9-11,13-15H2,1H3/t17-,21-/m0/s1
• InChIKey: ONHQBMCLZMMYCZ-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(4-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(4-methylindol-1-yl)propan-1-one

登记号

• PubChem SID: 164283090
• PubChem CID: 71754312

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7458355
• LogD (pH = 7.4): 2.7458358
• Log P: 2.7458358
• 摩尔折射率: 99.5837 cm^3
• 极化性: 39.778587 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds