(3aR,6aR)-2-acetyl-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 480908
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cnc(nc1)SC)C(=O)O
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H20N4O3S/c1-10(20)19-7-12-6-18(8-15(12,9-19)13(21)22)5-11-3-16-14(23-2)17-4-11/h3-4,12H,5-9H2,1-2H3,(H,21,22)/t12-,15-/m1/s1
• InChIKey: GDUQETZAAVFZAG-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-{[2-(methylthio)pyrimidin-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6729488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9458528
• LogD (pH = 7.4): -3.032192
• Log P: -2.9461372
• 摩尔折射率: 87.9107 cm^3
• 极化性: 33.722233 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.86
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4