(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 676913
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1n[nH]c(c1C)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H25N3O4/c1-12-13(2)21-22-18(12)7-8-19(24)23-10-16(17(11-23)20(25)26)14-5-4-6-15(9-14)27-3/h4-6,9,16-17H,7-8,10-11H2,1-3H3,(H,21,22)(H,25,26)/t16-,17+/m0/s1
• InChIKey: GXRIBBAADSMRLT-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.893038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08509757
• LogD (pH = 7.4): -1.5123371
• Log P: 1.5847621
• 摩尔折射率: 101.6934 cm^3
• 极化性: 38.529266 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.94
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6