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

• ChemBase编号: 738426
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)Cn2nccc2C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H21N3O4/c1-12-6-7-19-21(12)11-17(22)20-9-15(16(10-20)18(23)24)13-4-3-5-14(8-13)25-2/h3-8,15-16H,9-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: RZUOGLBRPHFCRD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0422034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6394847
• LogD (pH = 7.4): -2.2987757
• Log P: 0.7096077
• 摩尔折射率: 102.468 cm^3
• 极化性: 34.937477 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.14
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5