(3aS,6aS)-2-(dimethylcarbamoyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 835814
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc2n(n1)cccn2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nn2c(n1)nccc2)C(=O)O)N(C)C
• InChI: InChI=1S/C16H21N7O3/c1-20(2)15(26)22-7-11-6-21(9-16(11,10-22)13(24)25)8-12-18-14-17-4-3-5-23(14)19-12/h3-5,11H,6-10H2,1-2H3,(H,24,25)/t11-,16-/m0/s1
• InChIKey: OCBYNJFMZAZHGF-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8282282
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1514878
• LogD (pH = 7.4): -3.6347072
• Log P: -3.1400294
• 摩尔折射率: 104.0692 cm^3
• 极化性: 34.828453 Å^3
• 极化表面积: 107.17 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: 7
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.9
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 3