N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 739180
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(C(=O)N(CC2(CO)CCC2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)C
• InChI: InChI=1S/C18H25N3O3/c1-20(12-18(13-22)5-2-6-18)17(24)15-9-16(23)21(11-15)10-14-3-7-19-8-4-14/h3-4,7-8,15,22H,2,5-6,9-13H2,1H3
• InChIKey: YQOUUBPWZPHWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61729974
• LogD (pH = 7.4): -0.5093151
• Log P: -0.50769544
• 摩尔折射率: 90.0276 cm^3
• 极化性: 34.96682 Å^3
• 极化表面积: 73.74 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: -1.02
• LOG S: -0.76
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6