3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-benzyl-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 523691
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(CC1)N)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: NC1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-15-18(12-21(27)24-11-10-17(23)14-24)22-19(8-5-9-20(22)26)25(15)13-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14,23H2,1H3
• InChIKey: JXBLICQZQBMHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-benzyl-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-benzyl-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-benzyl-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2421238
• LogD (pH = 7.4): -0.058398776
• Log P: 1.7021888
• 摩尔折射率: 107.2156 cm^3
• 极化性: 40.89922 Å^3
• 极化表面积: 68.33 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4