(3-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 373234
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H26N2O2/c1-15-16(2)24-22-7-6-20(12-21(15)22)23(27)25-9-8-18(13-25)10-17-4-3-5-19(11-17)14-26/h3-7,11-12,18,24,26H,8-10,13-14H2,1-2H3
• InChIKey: GFYNGASYTPLKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.9980955
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.664776
• LogD (pH = 7.4): 3.664776
• Log P: 3.664776
• 摩尔折射率: 109.7317 cm^3
• 极化性: 42.4473 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4