2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 389125
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H25N3O2/c1-24-15-18-6-3-2-5-17(18)13-20(24)22(27)23-14-16-8-10-19(11-9-16)25-12-4-7-21(25)26/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H,23,27)
• InChIKey: AKPOFAOXRYVZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5849987
• LogD (pH = 7.4): 1.9628628
• Log P: 2.1144567
• 摩尔折射率: 105.9459 cm^3
• 极化性: 40.803917 Å^3
• 极化表面积: 52.65 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: 1.64
• LOG S: -3.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4