N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 477153
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CC(C(=O)NC2(C(=O)N)CCCCCC2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C19H26N4O3/c20-18(26)19(7-3-1-2-4-8-19)22-17(25)15-11-16(24)23(13-15)12-14-5-9-21-10-6-14/h5-6,9-10,15H,1-4,7-8,11-13H2,(H2,20,26)(H,22,25)
• InChIKey: SIRHMQIJJUCWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.276495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.020324025
• LogD (pH = 7.4): 0.08765518
• Log P: 0.08927992
• 摩尔折射率: 95.9769 cm^3
• 极化性: 37.408234 Å^3
• 极化表面积: 105.39 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: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.11
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5