(1S,5R)-6-(2-chloro-6-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 829341
• 分子式: C21H21ClF2N2O
• 平均质量: 390.8540464
• 单一同位素质量: 390.13104742
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)c1c(Cl)cccc1F
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C21H21ClF2N2O/c22-18-2-1-3-19(24)20(18)21(27)26-12-15-6-9-17(26)13-25(11-15)10-14-4-7-16(23)8-5-14/h1-5,7-8,15,17H,6,9-13H2/t15-,17+/m0/s1
• InChIKey: WRIMYRZMOQUJDG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-chloro-6-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-chloro-6-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-chloro-6-fluorobenzoyl)-3-(4-fluorobenzyl)-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): 2.3208292
• LogD (pH = 7.4): 3.9540098
• Log P: 4.302366
• 摩尔折射率: 102.6515 cm^3
• 极化性: 38.805756 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: 2.97
• LOG S: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3