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

• ChemBase编号: 427772
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)Cl)F)C1CCC1
• InChI: InChI=1S/C19H24ClFN2O/c20-17-8-13(5-7-18(17)21)9-22-10-14-4-6-16(22)12-23(11-14)19(24)15-2-1-3-15/h5,7-8,14-16H,1-4,6,9-12H2/t14-,16-/m1/s1
• InChIKey: REXDRQOFFOPDQN-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-chloro-4-fluorobenzyl)-3-(cyclobutylcarbonyl)-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): 2.0651727
• LogD (pH = 7.4): 3.397096
• Log P: 3.529854
• 摩尔折射率: 93.7648 cm^3
• 极化性: 36.380737 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: 3.6
• LOG S: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3