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

• ChemBase编号: 509413
• 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)CCc1nc([nH]n1)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(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-11-19-16(21-20-11)6-7-17(23)22-9-14(15(10-22)18(24)25)12-4-3-5-13(8-12)26-2/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: COYKJUQJJVWFGX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8223467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7812001
• LogD (pH = 7.4): -2.360614
• Log P: 0.6983862
• 摩尔折射率: 95.1502 cm^3
• 极化性: 35.921677 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.45
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 6