(1S,5R)-6-(2,6-difluorobenzoyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 464868
• 分子式: C23H24F2N2O
• 平均质量: 382.4462664
• 单一同位素质量: 382.18566984
• SMILES: C(=O)(N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)F
• InChI: InChI=1S/C23H24F2N2O/c24-20-6-3-7-21(25)22(20)23(28)27-13-15-8-9-18(27)14-26(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-7,15,18-19H,8-14H2/t15-,18+/m0/s1
• InChIKey: ACRVHXMTDMJOCE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-difluorobenzoyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-difluorobenzoyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-difluorobenzoyl)-3-(2,3-dihydro-1H-inden-2-yl)-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): 1.0659895
• LogD (pH = 7.4): 2.773301
• Log P: 4.086638
• 摩尔折射率: 105.5815 cm^3
• 极化性: 39.68031 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2