(3S,4R)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 732396
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-4-9-23-15(3)16(10-21-23)11-22-12-18(19(13-22)20(24)25)17-8-6-5-7-14(17)2/h5-8,10,18-19H,4,9,11-13H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: KQTOALQWVSABAN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4138377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48479196
• LogD (pH = 7.4): 0.48554975
• Log P: 0.48680866
• 摩尔折射率: 111.1611 cm^3
• 极化性: 38.053272 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: 2.99
• LOG S: -6.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6