5-acetyl-3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 428790
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccc(cc2)OC)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-11-15(12(2)24)8-16(19(25)22-11)20(26)23-9-17(18(21)10-23)13-4-6-14(27-3)7-5-13/h4-8,17-18H,9-10,21H2,1-3H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: KWGIBJMCOXABBA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.206688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0301087
• LogD (pH = 7.4): -1.596243
• Log P: -0.41961235
• 摩尔折射率: 102.5956 cm^3
• 极化性: 38.87635 Å^3
• 极化表面积: 101.73 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.85
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 4