8-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 726183
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c12c(n(c(n1)N1C[C@@H]3[C@H](C1)CCN3C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H20N6O2/c1-17-5-4-8-6-20(7-9(8)17)13-15-11-10(18(13)2)12(21)16-14(22)19(11)3/h8-9H,4-7H2,1-3H3,(H,16,21,22)/t8-,9+/m0/s1
• InChIKey: UIIYGSLUFCXOLB-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 3,7-dimethyl-8-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.55166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0044718
• LogD (pH = 7.4): -1.2924457
• Log P: -0.28903502
• 摩尔折射率: 82.1069 cm^3
• 极化性: 30.084578 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.0
• 极化表面积: 79.16 Å^2
• 可自由旋转的化学键: 1