(3S,4S)-4-cyclopropyl-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 862434
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(Cn2nccc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H23N3O2/c23-19(24)18-13-21(12-17(18)14-6-7-14)10-15-4-1-2-5-16(15)11-22-9-3-8-20-22/h1-5,8-9,14,17-18H,6-7,10-13H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: DAPFLIBKJUTGHQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.450343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24961346
• LogD (pH = 7.4): -0.24715894
• Log P: -0.24677783
• 摩尔折射率: 103.5626 cm^3
• 极化性: 35.639038 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.35
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6