(1S,5R)-3-benzoyl-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 441559
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-18(9-21-13-22-14)20(26)24-11-15-7-8-17(24)12-23(10-15)19(25)16-5-3-2-4-6-16/h2-6,9,13,15,17H,7-8,10-12H2,1H3/t15-,17+/m0/s1
• InChIKey: XVCHZKPDVKMFEW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(4-methylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9773502
• LogD (pH = 7.4): 0.9773723
• Log P: 0.9773725
• 摩尔折射率: 98.9988 cm^3
• 极化性: 37.01129 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.8
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2