6-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 533979
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H24N4O5/c1-18-13(8-14(22)19(2)17(18)25)16(24)20-9-11-4-5-12(10-20)21(15(11)23)6-7-26-3/h8,11-12H,4-7,9-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: IGRISYPHCVXYJE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1,3-dimethylpyrimidine-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): -1.4292092
• LogD (pH = 7.4): -1.4292086
• Log P: -1.4292086
• 摩尔折射率: 93.2718 cm^3
• 极化性: 35.291595 Å^3
• 极化表面积: 90.47 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: 0
• Log P: -0.77
• LOG S: -2.51
• 极化表面积: 93.85 Å^2
• 可自由旋转的化学键: 4