5-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 349550
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: c1(S(=O)(=O)N2C[C@H]3[C@@](CC2)(CCNC3)O)c(=O)n(c(=O)n(c1)C)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C14H22N4O5S/c1-16-9-11(12(19)17(2)13(16)20)24(22,23)18-6-4-14(21)3-5-15-7-10(14)8-18/h9-10,15,21H,3-8H2,1-2H3/t10-,14-/m0/s1
• InChIKey: RIBSVGPISZWCJR-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-ylsulfonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 5-{[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]sulfonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 14.386261
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.725712
• LogD (pH = 7.4): -4.7177725
• Log P: -2.538129
• 摩尔折射率: 86.6272 cm^3
• 极化性: 34.138786 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -3.15
• 极化表面积: 113.64 Å^2
• 可自由旋转的化学键: 1