1-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 613629
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3c(=O)[nH]c(=O)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N4O5S/c1-24(22,23)17-6-10-2-3-11(8-17)18(7-10)13(20)9-16-5-4-12(19)15-14(16)21/h4-5,10-11H,2-3,6-9H2,1H3,(H,15,19,21)/t10-,11+/m0/s1
• InChIKey: IOTHPADTOLWLEG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3741076
• LogD (pH = 7.4): -2.3760107
• Log P: -2.3740833
• 摩尔折射率: 84.3099 cm^3
• 极化性: 33.240524 Å^3
• 极化表面积: 107.1 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: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.11
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 2