N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 752784
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)CCn1c(C)cccc1=O)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17-7-6-10-21(26)24(17)14-12-20(25)22(2)15-18-11-13-23(16-18)19-8-4-3-5-9-19/h3-10,18H,11-16H2,1-2H3
• InChIKey: YMFIGHXGIJZMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methyl-6-oxopyridin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: N-methyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

Provided by Chembridge

• LOG S: -3.1
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 1.55

JChem

• 摩尔折射率: 107.2285 cm^3
• 极化性: 39.56884 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6220132
• LogD (pH = 7.4): 1.771254
• Log P: 1.7735314