(3S,4R)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 705588
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-3-9-22-12-15(13(2)20-22)18(23)21-10-16(17(11-21)19(24)25)14-7-5-4-6-8-14/h4-8,12,16-17H,3,9-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: XBIWQOMPTVMVMQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.980708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45786333
• LogD (pH = 7.4): -1.1810541
• Log P: 1.9064839
• 摩尔折射率: 105.8908 cm^3
• 极化性: 35.78426 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.82
• LOG S: -3.24
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5