(1R,5R)-6-benzyl-3-(2,3-difluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 683752
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H24F2N2O/c1-15-7-10-19(21(24)20(15)23)22(27)26-13-17-8-9-18(14-26)25(12-17)11-16-5-3-2-4-6-16/h2-7,10,17-18H,8-9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: CAEHJOZNUDWKDE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(2,3-difluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(2,3-difluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(2,3-difluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5430586
• LogD (pH = 7.4): 3.3168457
• Log P: 4.2117424
• 摩尔折射率: 102.8879 cm^3
• 极化性: 38.638023 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3