(3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 499524
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-12-6-4-5-7-15(12)16-9-22(10-17(16)20(26)27)19(25)11-23-18(24)8-13(2)14(3)21-23/h4-8,16-17H,9-11H2,1-3H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: VVXFEHMXARQVNJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1264124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1511919
• LogD (pH = 7.4): -1.8447813
• Log P: 1.2373694
• 摩尔折射率: 100.6261 cm^3
• 极化性: 38.025864 Å^3
• 极化表面积: 90.28 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: 1
• Log P: 1.18
• LOG S: -2.9
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4