(3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 534881
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H19N3O5/c1-20-16(22)7-6-15(19-20)17(23)21-9-13(14(10-21)18(24)25)11-4-3-5-12(8-11)26-2/h3-8,13-14H,9-10H2,1-2H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: YSUGGUWZQZSQEM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0248756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83327836
• LogD (pH = 7.4): -2.4922922
• Log P: 0.6523371
• 摩尔折射率: 93.4013 cm^3
• 极化性: 35.14876 Å^3
• 极化表面积: 99.51 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.74
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4