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

• ChemBase编号: 343468
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C17H17F2N5O/c18-12-6-14(19)15(22-7-12)16(25)24-9-11-2-3-13(24)10-23(8-11)17-20-4-1-5-21-17/h1,4-7,11,13H,2-3,8-10H2/t11-,13+/m0/s1
• InChIKey: ZSYZSRMHYWGGOB-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7862674
• LogD (pH = 7.4): 1.7883945
• Log P: 1.7884216
• 摩尔折射率: 87.814 cm^3
• 极化性: 32.131824 Å^3
• 极化表面积: 62.22 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: 0.87
• LOG S: -2.46
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2