(1S,5R)-6-(2,6-difluorobenzoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 369068
• 分子式: C23H26F2N2O
• 平均质量: 384.4621464
• 单一同位素质量: 384.2013199
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)F
• InChI: InChI=1S/C23H26F2N2O/c24-20-9-4-10-21(25)22(20)23(28)27-15-18-11-12-19(27)16-26(14-18)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2/t18-,19+/m0/s1
• InChIKey: KXSYJBRWHREJTQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-difluorobenzoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-difluorobenzoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-difluorobenzoyl)-3-(3-phenylpropyl)-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): 1.4510891
• LogD (pH = 7.4): 3.173623
• Log P: 4.431551
• 摩尔折射率: 107.2027 cm^3
• 极化性: 40.4802 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5