(3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 639514
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)14-6-11(17-18-14)7-19-8-12(10-4-5-10)13(9-19)15(20)21/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,17,18)(H,20,21)/t12-,13+/m0/s1
• InChIKey: NSPUMJCUJGUPFU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0264063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5459585
• LogD (pH = 7.4): -0.5769337
• Log P: -0.5460629
• 摩尔折射率: 81.7552 cm^3
• 极化性: 31.580414 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: 2.05
• LOG S: -5.15
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5