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

• ChemBase编号: 859803
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H22N4O4/c1-10(21)19-7-11-4-5-12(9-19)20(8-11)15(23)13-6-14(22)18(3)16(24)17(13)2/h6,11-12H,4-5,7-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: MWAPJTLPERUBQB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-3-acetyl-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-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4958036
• LogD (pH = 7.4): -1.4958028
• Log P: -1.4958028
• 摩尔折射率: 86.8263 cm^3
• 极化性: 32.72327 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.61
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 1