methyl (2S,4R)-4-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 643243
• 分子式: C15H18N6O4
• 平均质量: 346.34122
• 单一同位素质量: 346.13895309
• SMILES: n1(nnnc1)c1cc(c(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C15H18N6O4/c1-20-7-9(5-12(20)15(24)25-2)17-14(23)11-4-3-10(6-13(11)22)21-8-16-18-19-21/h3-4,6,8-9,12,22H,5,7H2,1-2H3,(H,17,23)/t9-,12+/m1/s1
• InChIKey: MNAUZZYENFKLJW-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.0169735
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20676176
• LogD (pH = 7.4): 0.13106412
• Log P: 0.23410124
• 摩尔折射率: 90.1336 cm^3
• 极化性: 33.659946 Å^3
• 极化表面积: 122.47 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: 8
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.54
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5