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

• ChemBase编号: 381432
• 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)NCCN1c2c(CCC1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-14-19(16-26(21)15-17-7-9-23-10-8-17)22(28)24-11-13-25-12-3-5-18-4-1-2-6-20(18)25/h1-2,4,6-10,19H,3,5,11-16H2,(H,24,28)
• InChIKey: UGTRINYCEFTOBC-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-tetrahydroquinolin-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.542307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1839865
• LogD (pH = 7.4): 1.3382323
• Log P: 1.3404748
• 摩尔折射率: 108.8433 cm^3
• 极化性: 41.29977 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6