(3S,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 565389
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-18(23)16-11-21(10-15(16)12-6-7-12)9-14-8-19-20-17(14)13-4-2-1-3-5-13/h8,12-13,15-16H,1-7,9-11H2,(H,19,20)(H,22,23)/t15-,16+/m0/s1
• InChIKey: GXUDBACPBVLGSK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.273415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14846222
• LogD (pH = 7.4): 0.14778158
• Log P: 0.1498611
• 摩尔折射率: 89.5277 cm^3
• 极化性: 34.532063 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.88
• LOG S: -6.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5