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

• ChemBase编号: 402850
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(cc(n1)C)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(C)cc(n1)C)C(=O)O
• InChI: InChI=1S/C16H24N4O4S/c1-4-25(23,24)20-7-13-6-19(9-16(13,10-20)15(21)22)8-14-17-11(2)5-12(3)18-14/h5,13H,4,6-10H2,1-3H3,(H,21,22)/t13-,16-/m0/s1
• InChIKey: HONQERFMPIBMMM-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8025522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1424026
• LogD (pH = 7.4): -3.7524076
• Log P: -3.1195738
• 摩尔折射率: 92.3729 cm^3
• 极化性: 36.473057 Å^3
• 极化表面积: 103.7 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: 1.2
• LOG S: -4.98
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4