1-cyclopentyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 759593
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(cc(c2)C)C)C)C1)C1CCCC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)C1CN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C19H27N3O2/c1-13-8-14(2)20-16(9-13)12-21(3)19(24)15-10-18(23)22(11-15)17-6-4-5-7-17/h8-9,15,17H,4-7,10-12H2,1-3H3
• InChIKey: ZDQPIDSODZMUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8937243
• LogD (pH = 7.4): 1.2438656
• Log P: 1.2508943
• 摩尔折射率: 92.8355 cm^3
• 极化性: 36.01601 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4