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

• ChemBase编号: 820471
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)CC(C(=O)NC2(C(=O)N)CCCCC2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C18H24N4O3/c19-17(25)18(6-2-1-3-7-18)21-16(24)14-9-15(23)22(12-14)11-13-5-4-8-20-10-13/h4-5,8,10,14H,1-3,6-7,9,11-12H2,(H2,19,25)(H,21,24)
• InChIKey: NCSIJRAJGMPKLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.226083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42756322
• LogD (pH = 7.4): -0.35630414
• Log P: -0.35528874
• 摩尔折射率: 91.3759 cm^3
• 极化性: 35.574203 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: -1.39
• LOG S: -0.53
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5