(1S,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 693938
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C17H24N4O3/c1-11-15(8-18-12(2)19-11)17(23)20-9-13-4-5-14(10-20)21(16(13)22)6-7-24-3/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: XUEBPEVAJCJEMK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34463543
• LogD (pH = 7.4): -0.34438542
• Log P: -0.34438223
• 摩尔折射率: 89.3982 cm^3
• 极化性: 33.82387 Å^3
• 极化表面积: 75.63 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: -1.11
• LOG S: -1.99
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4