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

• ChemBase编号: 333095
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N3O3/c1-2-5-10-8-19(9-12(10)16(21)22)15(20)14-11-6-3-4-7-13(11)17-18-14/h10,12H,2-9H2,1H3,(H,17,18)(H,21,22)/t10-,12-/m1/s1
• InChIKey: PZHQGNDJPOOUBO-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-propyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0932093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79578507
• LogD (pH = 7.4): -0.8871224
• Log P: 2.21618
• 摩尔折射率: 83.0594 cm^3
• 极化性: 31.034494 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.43
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4