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

• ChemBase编号: 763732
• 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(Cc3c(F)cccc3Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H24ClFN2O/c20-17-5-2-6-18(21)16(17)12-22-9-13-7-8-15(22)11-23(10-13)19(24)14-3-1-4-14/h2,5-6,13-15H,1,3-4,7-12H2/t13-,15-/m1/s1
• InChIKey: KVJJWYMIBKBUSE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-chloro-6-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): 2.2657974
• LogD (pH = 7.4): 3.4435527
• Log P: 3.529854
• 摩尔折射率: 93.7648 cm^3
• 极化性: 36.36146 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: 3.05
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3