(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 436634
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: [C@@H]1([C@@H](CN(C1)c1nnc(cc1)C)C1CC1)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O2/c1-8-2-5-12(15-14-8)16-6-10(9-3-4-9)11(7-16)13(17)18/h2,5,9-11H,3-4,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1
• InChIKey: AFGXOISOHMLUOH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.869022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48359337
• LogD (pH = 7.4): -2.11284
• Log P: 0.1985269
• 摩尔折射率: 68.5439 cm^3
• 极化性: 25.269184 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.1
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3