5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 580995
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C12H16N4O3/c1-15-3-2-7-5-16(6-9(7)15)11(18)8-4-13-12(19)14-10(8)17/h4,7,9H,2-3,5-6H2,1H3,(H2,13,14,17,19)/t7-,9+/m0/s1
• InChIKey: KGROLWOGOSJILK-IONNQARKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.135858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.630192
• LogD (pH = 7.4): -2.9169292
• Log P: -2.117243
• 摩尔折射率: 66.9297 cm^3
• 极化性: 25.65432 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -1.6
• LOG S: -1.07
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 1