1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 787888
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C15H22N4O2/c1-9-12(10(2)18-15(21)17-9)3-4-14(20)19-6-5-11-7-16-8-13(11)19/h11,13,16H,3-8H2,1-2H3,(H,17,18,21)/t11-,13+/m0/s1
• InChIKey: SXZUEYMSJBYGDL-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.36628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2340229
• LogD (pH = 7.4): -2.8485527
• Log P: 1.2093334E-5
• 摩尔折射率: 79.3322 cm^3
• 极化性: 30.549997 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.35
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3