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

• ChemBase编号: 396283
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(c3nn[nH]n3)cc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)c1n[nH]nn1)C(=O)O
• InChI: InChI=1S/C17H22N6O3/c24-6-5-22-8-14-9-23(11-17(14,10-22)16(25)26)7-12-1-3-13(4-2-12)15-18-20-21-19-15/h1-4,14,24H,5-11H2,(H,25,26)(H,18,19,20,21)/t14-,17-/m1/s1
• InChIKey: MRDZYNJIEPILOR-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-hydroxyethyl)-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: 2.7452765
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.5086074
• LogD (pH = 7.4): -2.9200876
• Log P: -2.926717
• 摩尔折射率: 107.9248 cm^3
• 极化性: 36.833675 Å^3
• 极化表面积: 118.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.85
• LOG S: -4.61
• 极化表面积: 118.47 Å^2
• 可自由旋转的化学键: 6