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

• ChemBase编号: 497856
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1n(cnn1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H23N7O2/c1-12(2)24-11-20-21-14(24)8-22-6-13-7-23(16-18-4-3-5-19-16)10-17(13,9-22)15(25)26/h3-5,11-13H,6-10H2,1-2H3,(H,25,26)/t13-,17-/m1/s1
• InChIKey: BYZRVISLJBBSBR-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4761665
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.9026532
• LogD (pH = 7.4): -3.1396027
• Log P: -2.907153
• 摩尔折射率: 97.9412 cm^3
• 极化性: 36.03065 Å^3
• 极化表面积: 100.27 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: 1.31
• LOG S: -5.0
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5