(3S,4R)-4-phenyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 316300
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-16(14(2)22(3)21-13)9-10-19(24)23-11-17(18(12-23)20(25)26)15-7-5-4-6-8-15/h4-8,17-18H,9-12H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: ZKDQVMFJESUXSC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0390916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18672329
• LogD (pH = 7.4): -1.4440767
• Log P: 1.342844
• 摩尔折射率: 110.4203 cm^3
• 极化性: 37.749012 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: 2.31
• LOG S: -3.76
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5