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

• ChemBase编号: 329247
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H24ClFN2O/c20-18-8-15(21)5-7-17(18)19(24)23-11-14-4-6-16(12-23)22(10-14)9-13-2-1-3-13/h5,7-8,13-14,16H,1-4,6,9-12H2/t14-,16-/m1/s1
• InChIKey: KKHZQQWALZSXJG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-chloro-4-fluorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-chloro-4-fluorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-chloro-4-fluorobenzoyl)-6-(cyclobutylmethyl)-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): 0.38937715
• LogD (pH = 7.4): 1.9044263
• Log P: 3.6603365
• 摩尔折射率: 94.3655 cm^3
• 极化性: 36.166176 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: 3.49
• LOG S: -4.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3