1-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 379737
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C1(C(=O)NCc2nc3c(cc2)cccc3)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H25N3O/c24-19(20(11-3-4-12-20)23-13-5-6-14-23)21-15-17-10-9-16-7-1-2-8-18(16)22-17/h1-2,7-10H,3-6,11-15H2,(H,21,24)
• InChIKey: QHZOWINXHSBSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: 1-pyrrolidin-1-yl-N-(quinolin-2-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.895724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0015914522
• LogD (pH = 7.4): 1.701592
• Log P: 3.0371323
• 摩尔折射率: 94.7973 cm^3
• 极化性: 38.514576 Å^3
• 极化表面积: 45.23 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: 2.32
• LOG S: -3.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4