(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 697144
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(oc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1coc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C15H22N4O4/c1-10-16-12(7-23-10)6-18-4-11-5-19(14(22)17(2)3)9-15(11,8-18)13(20)21/h7,11H,4-6,8-9H2,1-3H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: RIAAGQLNJKVAAE-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(2-methyl-1,3-oxazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.492381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0264745
• LogD (pH = 7.4): -4.1568503
• Log P: -4.028582
• 摩尔折射率: 81.6395 cm^3
• 极化性: 31.377989 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.43
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3