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

• ChemBase编号: 669064
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H23F2N3O2/c19-13-7-16(20)17(21-8-13)18(24)23-10-12-1-2-15(23)11-22(9-12)14-3-5-25-6-4-14/h7-8,12,14-15H,1-6,9-11H2/t12-,15+/m0/s1
• InChIKey: APMJUVVAWFJAQY-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1212757
• LogD (pH = 7.4): -0.5511046
• Log P: 1.1032119
• 摩尔折射率: 89.1807 cm^3
• 极化性: 33.845837 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.45
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2