(1S,5R)-6-(2,4-dimethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 620163
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C21H25FN4O/c1-14-20(9-23-15(2)24-14)21(27)26-12-17-5-8-19(26)13-25(11-17)10-16-3-6-18(22)7-4-16/h3-4,6-7,9,17,19H,5,8,10-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: LKVAWRWDANFIDR-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,4-dimethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,4-dimethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-3-(4-fluorobenzyl)-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): 0.046713274
• LogD (pH = 7.4): 1.7690793
• Log P: 2.2720585
• 摩尔折射率: 103.5105 cm^3
• 极化性: 38.96057 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3