1-cyclopentyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 740787
• 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(Cc2ncc(cc2)CC)C)C1)C1CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C19H27N3O2/c1-3-14-8-9-16(20-11-14)13-21(2)19(24)15-10-18(23)22(12-15)17-6-4-5-7-17/h8-9,11,15,17H,3-7,10,12-13H2,1-2H3
• InChIKey: FTILDDVRTVTHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(5-ethyl-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): 1.5152261
• LogD (pH = 7.4): 1.5634392
• Log P: 1.5640928
• 摩尔折射率: 92.845 cm^3
• 极化性: 36.092556 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.25
• LOG S: -1.37
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5