(3S,4S)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 572675
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: [C@@H]1([C@@H](CN(C1)c1nnc(c2n(ccn2)C)cc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C18H18N6O2/c1-23-9-8-20-17(23)15-5-6-16(22-21-15)24-10-12(13(11-24)18(25)26)14-4-2-3-7-19-14/h2-9,12-13H,10-11H2,1H3,(H,25,26)/t12-,13-/m1/s1
• InChIKey: ZRUCLEMGQRSPSE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7232745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5323661
• LogD (pH = 7.4): -2.0229921
• Log P: 0.23081322
• 摩尔折射率: 106.6493 cm^3
• 极化性: 36.237495 Å^3
• 极化表面积: 97.03 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: 0.1
• LOG S: -1.46
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4