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

• ChemBase编号: 474261
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O5S/c1-10-5-17(15(22)16-14(10)21)9-13(20)19-7-11-3-4-12(19)8-18(6-11)25(2,23)24/h5,11-12H,3-4,6-9H2,1-2H3,(H,16,21,22)/t11-,12+/m0/s1
• InChIKey: ABTQPZFNDWXXSP-NWDGAFQWSA-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}-5-methyl-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}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9785463
• LogD (pH = 7.4): -1.9796064
• Log P: -1.9785328
• 摩尔折射率: 88.667 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: -0.58
• LOG S: -2.71
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 2