1-cyclopropyl-N-[3-(1H-imidazol-1-yl)propyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 823173
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cnccc2)CCCn2cncc2)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-19-11-17(14-25(19)18-4-5-18)20(27)24(13-16-3-1-6-21-12-16)9-2-8-23-10-7-22-15-23/h1,3,6-7,10,12,15,17-18H,2,4-5,8-9,11,13-14H2
• InChIKey: NJMFWVOMRFMNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[3-(1H-imidazol-1-yl)propyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[3-(imidazol-1-yl)propyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[3-(1H-imidazol-1-yl)propyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0027305
• LogD (pH = 7.4): -0.46729472
• Log P: -0.39761987
• 摩尔折射率: 101.3289 cm^3
• 极化性: 38.907883 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.77
• LOG S: -1.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8