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

• ChemBase编号: 627884
• 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)Cl)F)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C15H18ClFN2O/c1-18-7-10-2-4-12(18)9-19(8-10)15(20)13-5-3-11(16)6-14(13)17/h3,5-6,10,12H,2,4,7-9H2,1H3/t10-,12-/m1/s1
• InChIKey: QRSNUYMUIWABOH-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-chloro-2-fluorobenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-chloro-2-fluorobenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(4-chloro-2-fluorobenzoyl)-6-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): -0.16674055
• LogD (pH = 7.4): 1.606938
• Log P: 2.4351907
• 摩尔折射率: 77.8225 cm^3
• 极化性: 29.539965 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: 1.1
• LOG S: -2.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1