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

• ChemBase编号: 226892
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)CCn2ccc3c2cccc3)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H26N2O2/c23-19(9-13-21-12-8-16-5-1-2-7-18(16)21)22-14-11-20(24)10-4-3-6-17(20)15-22/h1-2,5,7-8,12,17,24H,3-4,6,9-11,13-15H2/t17-,20-/m0/s1
• InChIKey: ZDGMSGBQLUHYBC-PXNSSMCTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282802
• PubChem CID: 71754039

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.232414
• LogD (pH = 7.4): 2.2324145
• Log P: 2.2324145
• 摩尔折射率: 94.5425 cm^3
• 极化性: 38.013294 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