(3S,4S)-4-(propan-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 736216
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)(CC1)Cn1nccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C16H23N3O3/c1-11(2)12-8-18(9-13(12)14(20)21)15(22)16(4-5-16)10-19-7-3-6-17-19/h3,6-7,11-13H,4-5,8-10H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: MUQIELPDDZIUSJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1672707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.081913844
• LogD (pH = 7.4): -1.785995
• Log P: 1.2727962
• 摩尔折射率: 91.8824 cm^3
• 极化性: 31.384413 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5