(3S,4R)-4-(2-methylphenyl)-1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 359737
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-12-7-5-6-8-16(12)17-9-22(10-18(17)20(25)26)19(24)11-23-15(4)13(2)14(3)21-23/h5-8,17-18H,9-11H2,1-4H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: VOUNKBKSQLTEJQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.189639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7531133
• LogD (pH = 7.4): -0.9319723
• Log P: 1.8301544
• 摩尔折射率: 110.6787 cm^3
• 极化性: 37.677097 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.48
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4