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

• ChemBase编号: 430714
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H22N4O5S/c1-17-14(21)11(6-16-15(17)22)5-13(20)19-8-10-3-4-12(19)9-18(7-10)25(2,23)24/h6,10,12H,3-5,7-9H2,1-2H3,(H,16,22)/t10-,12+/m0/s1
• InChIKey: XARXXDWOXNPGIM-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{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: 10.55797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3321931
• LogD (pH = 7.4): -2.3324876
• Log P: -2.332189
• 摩尔折射率: 88.8488 cm^3
• 极化性: 35.059933 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: 0.03
• LOG S: -3.24
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 2