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

• ChemBase编号: 839312
• 分子式: C14H20N4O6S
• 平均质量: 372.3968
• 单一同位素质量: 372.11035538
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C14H20N4O6S/c1-2-25(23,24)18-5-9-4-17(7-14(9,8-18)12(20)21)6-10-3-11(19)16-13(22)15-10/h3,9H,2,4-8H2,1H3,(H,20,21)(H2,15,16,19,22)/t9-,14-/m0/s1
• InChIKey: ZGGHUGXQHAOYAR-XPTSAGLGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8704603
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.2158723
• LogD (pH = 7.4): -5.4308724
• Log P: -5.2149653
• 摩尔折射率: 87.4731 cm^3
• 极化性: 34.12396 Å^3
• 极化表面积: 136.12 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: 3
• Log P: -0.08
• LOG S: -3.16
• 极化表面积: 143.64 Å^2
• 可自由旋转的化学键: 4