N-[(3S,4R)-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 741962
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O3/c1-12-4-7-15(8-5-12)17-10-23(11-18(17)22-14(3)24)20(26)16-9-6-13(2)21-19(16)25/h4-9,17-18H,10-11H2,1-3H3,(H,21,25)(H,22,24)/t17-,18+/m0/s1
• InChIKey: UDHGJVAJHWBUHC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.751401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5431984
• LogD (pH = 7.4): 0.54302955
• Log P: 0.5432008
• 摩尔折射率: 101.0671 cm^3
• 极化性: 37.72414 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.34
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3