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

• ChemBase编号: 226801
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c22-18(14-20-11-8-15-5-1-2-7-17(15)20)21-12-10-19(23)9-4-3-6-16(19)13-21/h1-2,5,7-8,11,16,23H,3-4,6,9-10,12-14H2/t16-,19-/m0/s1
• InChIKey: MMLDSGLYKUZQIA-LPHOPBHVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282711
• PubChem CID: 71753953

理论计算性质

• Acid pKa: 14.470223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9954016
• LogD (pH = 7.4): 1.9954016
• Log P: 1.9954016
• 摩尔折射率: 89.8431 cm^3
• 极化性: 36.167923 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 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