3-({1-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 612899
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c1-15-20(19-7-2-3-8-21(19)25-15)13-22(27)26-10-9-17(14-26)11-16-5-4-6-18(12-16)23(24)28/h2-8,12,17,25H,9-11,13-14H2,1H3,(H2,24,28)
• InChIKey: LXMGATZHSIWQLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483983
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7495096
• LogD (pH = 7.4): 2.7495103
• Log P: 2.74951
• 摩尔折射率: 111.0044 cm^3
• 极化性: 43.099968 Å^3
• 极化表面积: 79.19 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: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 5