(4-{[1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 617405
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C23H26N2O3/c1-24-21-13-20(28-2)8-7-19(21)12-22(24)23(27)25-10-9-18(14-25)11-16-3-5-17(15-26)6-4-16/h3-8,12-13,18,26H,9-11,14-15H2,1-2H3
• InChIKey: WPNIFADRIXVAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(6-methoxy-1-methylindole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9377992
• LogD (pH = 7.4): 2.9377992
• Log P: 2.9377992
• 摩尔折射率: 110.7782 cm^3
• 极化性: 43.18443 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.32
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5