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

• ChemBase编号: 855112
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1nnnc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H21N5O4/c1-26-15-6-3-2-5-12(15)13-9-21(10-14(13)17(24)25)16(23)7-4-8-22-11-18-19-20-22/h2-3,5-6,11,13-14H,4,7-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: OEXHONCYPYIXLI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9620037
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4236692
• LogD (pH = 7.4): -3.0581279
• Log P: 0.122333445
• 摩尔折射率: 105.3459 cm^3
• 极化性: 35.177853 Å^3
• 极化表面积: 110.44 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 7