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

• ChemBase编号: 373552
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CCN2c3c(CC2)cccc3)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCN1CCc2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c24-23(28)20-6-3-4-17(15-20)14-18-8-11-26(16-18)22(27)10-13-25-12-9-19-5-1-2-7-21(19)25/h1-7,15,18H,8-14,16H2,(H2,24,28)
• InChIKey: YAEUZTOEBJVVGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6654532
• LogD (pH = 7.4): 2.6762278
• Log P: 2.676367
• 摩尔折射率: 111.9828 cm^3
• 极化性: 41.97981 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.23
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6