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

• ChemBase编号: 567482
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CC(C(=O)NCC2=CCCCC2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCC1=CCCCC1
• InChI: InChI=1S/C18H23N3O2/c22-17-10-16(13-21(17)12-15-6-8-19-9-7-15)18(23)20-11-14-4-2-1-3-5-14/h4,6-9,16H,1-3,5,10-13H2,(H,20,23)
• InChIKey: KBUCLGIABFDJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6233066
• LogD (pH = 7.4): 0.73129076
• Log P: 0.7329104
• 摩尔折射率: 88.9331 cm^3
• 极化性: 34.085667 Å^3
• 极化表面积: 62.3 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: 0.86
• LOG S: -0.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5