(3aR,6aS)-5-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 346814
• 分子式: C16H15N5O4S
• 平均质量: 373.3864
• 单一同位素质量: 373.08447499
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)c1c(nc(c3nc(sc3)C)nc1)O)C2
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H15N5O4S/c1-7-18-11(6-26-7)12-17-3-8(13(22)19-12)16(25)21-4-9-10(5-21)15(24)20(2)14(9)23/h3,6,9-10H,4-5H2,1-2H3,(H,17,19,22)/t9-,10+
• InChIKey: ZBBKRVUFIISIDL-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 10.583911
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.66000336
• LogD (pH = 7.4): 0.65973055
• Log P: 0.6600068
• 摩尔折射率: 101.9306 cm^3
• 极化性: 34.72275 Å^3
• 极化表面积: 116.59 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: 7
• 质子供体: 1
• Log P: -1.39
• LOG S: -2.04
• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 2