2-[benzyl(methyl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 422739
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCN1CCCC1
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-26(19-20-9-3-2-4-10-20)24(17-21-11-5-6-12-22(21)18-24)23(28)25-13-16-27-14-7-8-15-27/h2-6,9-12H,7-8,13-19H2,1H3,(H,25,28)
• InChIKey: KPEWDZVNZFJVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[2-(1-pyrrolidinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.665864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4547266
• LogD (pH = 7.4): 2.0050416
• Log P: 3.5747383
• 摩尔折射率: 115.3515 cm^3
• 极化性: 44.860596 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7