(3S,4S)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 504837
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: [C@@H]1([C@@H](CN(C1)c1nnc(cc1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C13H19N3O2/c1-8(2)10-6-16(7-11(10)13(17)18)12-5-4-9(3)14-15-12/h4-5,8,10-11H,6-7H2,1-3H3,(H,17,18)/t10-,11+/m0/s1
• InChIKey: NKVKCYWYDGZVDX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.600854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10156903
• LogD (pH = 7.4): -1.5693355
• Log P: 0.71875364
• 摩尔折射率: 70.3461 cm^3
• 极化性: 25.986477 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: 1.09
• LOG S: -1.55
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3