1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase编号: 682529
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CN(Cc3ccc(F)cc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c1-24(11-16-5-8-19(23)9-6-16)15-21(27)26-13-17-7-10-20(26)14-25(12-17)22(28)18-3-2-4-18/h5-6,8-9,17-18,20H,2-4,7,10-15H2,1H3/t17-,20+/m0/s1
• InChIKey: DZDGKZOEJVYBFU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: 2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(4-fluorobenzyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47832635
• LogD (pH = 7.4): 1.8810992
• Log P: 2.0442023
• 摩尔折射率: 106.6602 cm^3
• 极化性: 41.214966 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.49
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5