N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 686087
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C1(C(=O)NCc2c(nccc2)N(C)C)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H28N4O/c1-21(2)16-15(8-7-11-19-16)14-20-17(23)18(9-3-4-10-18)22-12-5-6-13-22/h7-8,11H,3-6,9-10,12-14H2,1-2H3,(H,20,23)
• InChIKey: AABXKJRTXLOMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-1-(1-pyrrolidinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3497897
• LogD (pH = 7.4): 0.8643022
• Log P: 2.2828348
• 摩尔折射率: 93.9834 cm^3
• 极化性: 35.78248 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.91
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4