(3S,4R)-4-(3-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 446870
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1ncnc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C18H22N4O4/c1-26-14-5-2-4-13(8-14)15-9-21(10-16(15)18(24)25)17(23)6-3-7-22-12-19-11-20-22/h2,4-5,8,11-12,15-16H,3,6-7,9-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: VQBMRRWQUQVYKA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.023746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0132763
• LogD (pH = 7.4): -2.6674502
• Log P: 0.371573
• 摩尔折射率: 105.9468 cm^3
• 极化性: 35.998024 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7