(1R,3S)-7-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 589908
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC2([C@](C[C@H]2O)(OC)C)CC1)C)C
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1cccc2c1[nH]c(c2C)C)O
• InChI: InChI=1S/C21H28N2O3/c1-13-14(2)22-18-15(13)6-5-7-16(18)19(25)23-10-8-21(9-11-23)17(24)12-20(21,3)26-4/h5-7,17,22,24H,8-12H2,1-4H3/t17-,20+/m1/s1
• InChIKey: APXIRFCLJGMPMF-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.648509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.890545
• LogD (pH = 7.4): 1.890545
• Log P: 1.8905451
• 摩尔折射率: 102.5485 cm^3
• 极化性: 40.16178 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2