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

• ChemBase编号: 437998
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1n(cnn1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)23-12-19-20-16(23)9-21-7-14-8-22(15-3-5-26-6-4-15)11-18(14,10-21)17(24)25/h12-15H,3-11H2,1-2H3,(H,24,25)/t14-,18-/m0/s1
• InChIKey: WVWPMJXZVCRETA-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.581117
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2359366
• LogD (pH = 7.4): -3.6243377
• Log P: -3.6080732
• 摩尔折射率: 99.3079 cm^3
• 极化性: 37.762554 Å^3
• 极化表面积: 83.72 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: 2.41
• LOG S: -5.98
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5