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

• ChemBase编号: 860566
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O4/c1-18-10-13(14(21)17-16(18)23)15(22)20-8-11-3-4-12(9-20)19(7-11)5-6-24-2/h10-12H,3-9H2,1-2H3,(H,17,21,23)/t11-,12-/m1/s1
• InChIKey: ISHKEVWVORTTNK-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.081787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.849777
• LogD (pH = 7.4): -2.0990963
• Log P: -1.4417123
• 摩尔折射率: 87.4709 cm^3
• 极化性: 33.70127 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.65
• LOG S: -1.55
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4