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

• ChemBase编号: 729497
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)F)F
• InChI: InChI=1S/C20H26F2N2O3/c1-26-17-5-4-16(21)19(22)18(17)20(25)24-11-13-2-3-15(24)12-23(10-13)14-6-8-27-9-7-14/h4-5,13-15H,2-3,6-12H2,1H3/t13-,15+/m0/s1
• InChIKey: SBLHINMHPNSTRU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-difluoro-6-methoxybenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-difluoro-6-methoxybenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-difluoro-6-methoxybenzoyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 7.4): 0.12112367
• Log P: 1.7773627
• 摩尔折射率: 98.1728 cm^3
• 极化性: 37.236282 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4480635

Provided by Chembridge

• Log P: 3.19
• LOG S: -4.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0