(1R,5R)-3-cyclobutanecarbonyl-6-[(5-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 863520
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(ccc(c3)F)C)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H27FN2O/c1-14-5-7-18(21)9-17(14)12-22-10-15-6-8-19(22)13-23(11-15)20(24)16-3-2-4-16/h5,7,9,15-16,19H,2-4,6,8,10-13H2,1H3/t15-,19-/m1/s1
• InChIKey: MSDMAZXGHUBINR-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(5-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(5-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(5-fluoro-2-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.35
• LOG S: -4.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): 1.0051677
• LogD (pH = 7.4): 2.765168
• Log P: 3.439231
• 摩尔折射率: 94.0012 cm^3
• 极化性: 36.22883 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0