(3S,4R)-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 863331
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-11-5-3-4-6-12(11)13-9-21(10-14(13)18(24)25)17(23)15-7-8-16(22)20(2)19-15/h3-8,13-14H,9-10H2,1-2H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: HVDOZLDVUIRNMT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.255472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.057095543
• LogD (pH = 7.4): -1.6715275
• Log P: 1.3234297
• 摩尔折射率: 91.9793 cm^3
• 极化性: 34.359703 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.09
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3