1-[(1S,5R)-6-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 391201
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-13-18(9-22-19(23-13)16-4-3-7-21-8-16)20(27)25-11-15-5-6-17(25)12-24(10-15)14(2)26/h3-4,7-9,15,17H,5-6,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: LAWAQELUTMYXEQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3135864
• LogD (pH = 7.4): 0.3217905
• Log P: 0.3218963
• 摩尔折射率: 111.5825 cm^3
• 极化性: 38.855293 Å^3
• 极化表面积: 79.29 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: 0.02
• LOG S: -3.19
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2