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

• ChemBase编号: 480615
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: [C@@]12([C@H](CN(C1)Cc1nc(on1)C(C)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1noc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-9(2)12-15-11(16-21-12)6-18-5-10-4-17(3)7-14(10,8-18)13(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)/t10-,14-/m0/s1
• InChIKey: BRRLAWSSCDQFJS-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4599893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2120488
• LogD (pH = 7.4): -2.000861
• Log P: -2.001875
• 摩尔折射率: 78.0392 cm^3
• 极化性: 29.631714 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 0.94
• LOG S: -4.22
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4