N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 537422
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Cn1c(=O)c(ccc1)OC)C)C1CCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-20(18(24)13-21-9-5-8-16(26-2)19(21)25)11-14-10-17(23)22(12-14)15-6-3-4-7-15/h5,8-9,14-15H,3-4,6-7,10-13H2,1-2H3
• InChIKey: DNQCMIAMHWVNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.322079
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28786975
• LogD (pH = 7.4): -0.28786954
• Log P: -0.2878695
• 摩尔折射率: 98.9688 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.06
• LOG S: -3.2
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6