N-[2-(1H-imidazol-1-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 849152
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1cncc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCn1cncc1
• InChI: InChI=1S/C16H19N5O2/c22-15-8-14(11-21(15)10-13-2-1-3-17-9-13)16(23)19-5-7-20-6-4-18-12-20/h1-4,6,9,12,14H,5,7-8,10-11H2,(H,19,23)
• InChIKey: BXPQJTHXMXWSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.131685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7508173
• LogD (pH = 7.4): -1.2152163
• Log P: -1.1468202
• 摩尔折射率: 84.3556 cm^3
• 极化性: 32.28434 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -1.73
• LOG S: -0.02
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6