(3S,4S)-4-cyclopropyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 767522
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C17H23N3O3/c1-19-14-5-3-2-4-11(14)15(18-19)16(21)20-8-12(10-6-7-10)13(9-20)17(22)23/h10,12-13H,2-9H2,1H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: KJSSGLISCDMSTH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0483866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25535825
• LogD (pH = 7.4): -1.4121646
• Log P: 1.7185806
• 摩尔折射率: 96.4208 cm^3
• 极化性: 32.07344 Å^3
• 极化表面积: 75.43 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: 0.33
• LOG S: -3.11
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3