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

• ChemBase编号: 594170
• 分子式: C15H18ClFN2O
• 平均质量: 296.7676232
• 单一同位素质量: 296.10916911
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN2O/c1-18-7-10-2-4-12(9-18)19(8-10)15(20)13-5-3-11(17)6-14(13)16/h3,5-6,10,12H,2,4,7-9H2,1H3/t10-,12+/m0/s1
• InChIKey: AIUQZVWHFLWNPM-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-chloro-4-fluorobenzoyl)-3-methyl-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): -0.21669249
• LogD (pH = 7.4): 1.5573704
• Log P: 2.4351907
• 摩尔折射率: 77.8225 cm^3
• 极化性: 29.55192 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1