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

• ChemBase编号: 583307
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: n1(nnnc1C)CC(=O)N1C[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)Cn1nnnc1C
• InChI: InChI=1S/C16H19N5O4/c1-10-17-18-19-21(10)9-15(22)20-7-13(14(8-20)16(23)24)11-4-3-5-12(6-11)25-2/h3-6,13-14H,7-9H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: FGOSRVFAKJJNEY-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8238728
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9594475
• LogD (pH = 7.4): -3.5315464
• Log P: -0.28027576
• 摩尔折射率: 100.3322 cm^3
• 极化性: 33.27622 Å^3
• 极化表面积: 110.44 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: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.19
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5