6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 455185
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C3)S(=O)(=O)C)n(c(=O)n1C)C
• InChI: InChI=1S/C15H22N4O5S/c1-16-12(6-13(20)17(2)15(16)22)14(21)19-8-10-4-5-11(19)9-18(7-10)25(3,23)24/h6,10-11H,4-5,7-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: CTUWNYYQHBIPKN-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0007646
• LogD (pH = 7.4): -2.000764
• Log P: -2.000764
• 摩尔折射率: 90.4273 cm^3
• 极化性: 35.059933 Å^3
• 极化表面积: 98.31 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.96
• 极化表面积: 101.69 Å^2
• 可自由旋转的化学键: 1