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

• ChemBase编号: 728378
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1c2c(CCC1)cccc2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c25-20-14-17(15-24(20)18-8-2-3-9-18)21(26)22-11-13-23-12-5-7-16-6-1-4-10-19(16)23/h1,4,6,10,17-18H,2-3,5,7-9,11-15H2,(H,22,26)
• InChIKey: QOBBGYVSFBLFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.882798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1414914
• LogD (pH = 7.4): 2.187753
• Log P: 2.188376
• 摩尔折射率: 102.8008 cm^3
• 极化性: 39.24504 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5