(3S,4S)-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 706648
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1n(C)nc2c1CCCC2)C
• InChI: InChI=1S/C17H25N3O3/c1-10(2)12-8-20(9-13(12)17(22)23)16(21)15-11-6-4-5-7-14(11)18-19(15)3/h10,12-13H,4-9H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: AHBNFHBBESZVEK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.123784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43228436
• LogD (pH = 7.4): -1.2594479
• Log P: 1.8262796
• 摩尔折射率: 98.0172 cm^3
• 极化性: 32.784863 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: 0.84
• LOG S: -2.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3