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

• ChemBase编号: 459571
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccccc2)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)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-14-19(10-22-20(23-14)17-6-4-3-5-7-17)21(27)25-12-16-8-9-18(25)13-24(11-16)15(2)26/h3-7,10,16,18H,8-9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: JOXNZKQISGZNEV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(4-methyl-2-phenylpyrimidine-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-phenylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(4-methyl-2-phenyl-5-pyrimidinyl)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): 1.555624
• LogD (pH = 7.4): 1.555663
• Log P: 1.5556635
• 摩尔折射率: 113.7394 cm^3
• 极化性: 39.739235 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: 1.1
• LOG S: -2.8
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2