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

• ChemBase编号: 567001
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n[nH]c(c1)C(C)(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)17-9-14(20-21-17)10-22-11-15(16(12-22)18(23)24)13-7-5-4-6-8-13/h4-9,15-16H,10-12H2,1-3H3,(H,20,21)(H,23,24)/t15-,16+/m0/s1
• InChIKey: LRXZPWDLBSOFAH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.098798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32037228
• LogD (pH = 7.4): 0.289776
• Log P: 0.32042286
• 摩尔折射率: 94.5028 cm^3
• 极化性: 36.369064 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: 2.85
• LOG S: -6.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5