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

• ChemBase编号: 770534
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(c3nn[nH]n3)cc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)CC1CCC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C20H26N6O2/c27-19(28)20-12-25(8-14-2-1-3-14)10-17(20)11-26(13-20)9-15-4-6-16(7-5-15)18-21-23-24-22-18/h4-7,14,17H,1-3,8-13H2,(H,27,28)(H,21,22,23,24)/t17-,20-/m1/s1
• InChIKey: LREGAECZNSRHQU-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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: 2.8899937
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9335613
• LogD (pH = 7.4): -1.2735274
• Log P: -1.2350382
• 摩尔折射率: 118.1755 cm^3
• 极化性: 40.97985 Å^3
• 极化表面积: 98.24 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: 7
• 质子供体: 2
• Log P: 2.58
• LOG S: -6.26
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6