(3aR,6aR)-2-acetyl-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 404555
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1ccc(c2nn[nH]n2)cc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(cc1)c1n[nH]nn1)C(=O)O
• InChI: InChI=1S/C17H20N6O3/c1-11(24)23-8-14-7-22(9-17(14,10-23)16(25)26)6-12-2-4-13(5-3-12)15-18-20-21-19-15/h2-5,14H,6-10H2,1H3,(H,25,26)(H,18,19,20,21)/t14-,17-/m1/s1
• InChIKey: DGUWSWOWAXHFQG-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[4-(2H-tetrazol-5-yl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4017386
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3900845
• LogD (pH = 7.4): -2.4530196
• Log P: -2.3900392
• 摩尔折射率: 105.9037 cm^3
• 极化性: 35.914783 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.24
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 4