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

• ChemBase编号: 455690
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCOCC1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H25N3O4/c1-16(2)14(21)18-8-11-7-17(12-3-5-22-6-4-12)9-15(11,10-18)13(19)20/h11-12H,3-10H2,1-2H3,(H,19,20)/t11-,15-/m0/s1
• InChIKey: RJQURZFNGAZMSB-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4318516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9849827
• LogD (pH = 7.4): -3.982029
• Log P: -3.982042
• 摩尔折射率: 80.8745 cm^3
• 极化性: 31.330372 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.11
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2