(1S,5R)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 490704
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)n2c(nc1C)nccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-14-18(24-8-2-7-21-20(24)22-14)19(26)25-12-15-3-4-17(25)13-23(11-15)16-5-9-27-10-6-16/h2,7-8,15-17H,3-6,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: NDHLEOXLYRHPLU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-methyl-3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7081478
• LogD (pH = 7.4): -2.1584325
• Log P: -0.46494955
• 摩尔折射率: 104.4774 cm^3
• 极化性: 39.16291 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2