2-(3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 682255
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(cc(c2c1cccc2)CN1CC(c2c(C)cccc2)(CC1)O)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-6-2-4-8-19(16)22(27)10-11-24(15-22)12-17-13-25(14-21(23)26)20-9-5-3-7-18(17)20/h2-9,13,27H,10-12,14-15H2,1H3,(H2,23,26)
• InChIKey: MMXWMDKFAKOBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.6789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0933208
• LogD (pH = 7.4): 0.057634797
• Log P: 2.3278844
• 摩尔折射率: 106.893 cm^3
• 极化性: 42.426117 Å^3
• 极化表面积: 71.49 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: 2
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 5