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

• ChemBase编号: 819481
• 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)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H21N5O4/c1-26-13-5-2-4-12(8-13)14-9-21(10-15(14)17(24)25)16(23)6-3-7-22-11-18-19-20-22/h2,4-5,8,11,14-15H,3,6-7,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: PQRSARZWSKFXNO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9608555
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4247735
• LogD (pH = 7.4): -3.0587616
• Log P: 0.122333445
• 摩尔折射率: 105.3459 cm^3
• 极化性: 35.177708 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