5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 384694
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1Cc2c(CC1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-13-20(16-26(21)14-17-5-8-23-9-6-17)22(28)24-10-12-25-11-7-18-3-1-2-4-19(18)15-25/h1-6,8-9,20H,7,10-16H2,(H,24,28)
• InChIKey: WARRNWJNUZCZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.487789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5086287
• LogD (pH = 7.4): 0.2880395
• Log P: 0.729259
• 摩尔折射率: 108.3564 cm^3
• 极化性: 41.681377 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.57
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6