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

• ChemBase编号: 424143
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H26F2N2O2/c1-26-17-8-7-16(18(21)19(17)22)20(25)24-11-14-5-6-15(12-24)23(10-14)9-13-3-2-4-13/h7-8,13-15H,2-6,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: JCNLQDLNUBONSU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18974578
• LogD (pH = 7.4): 1.373425
• Log P: 3.0413225
• 摩尔折射率: 96.2403 cm^3
• 极化性: 36.497158 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4