N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 667993
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CC(C(=O)NCC2(O)CCCCC2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-16-10-15(12-21(16)11-14-4-8-19-9-5-14)17(23)20-13-18(24)6-2-1-3-7-18/h4-5,8-9,15,24H,1-3,6-7,10-13H2,(H,20,23)
• InChIKey: KVOOKCAYVWYUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13041371
• LogD (pH = 7.4): -0.02242954
• Log P: -0.020809883
• 摩尔折射率: 89.6112 cm^3
• 极化性: 34.96682 Å^3
• 极化表面积: 82.53 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: -0.55
• LOG S: -1.16
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5