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

• ChemBase编号: 845345
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H25F2N3O/c23-18-11-20(24)21(25-12-18)22(28)27-14-17-8-9-19(27)15-26(13-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,17,19H,4,7-10,13-15H2/t17-,19+/m0/s1
• InChIKey: HFRXTDPUXDPYAW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-difluoropyridin-2-yl)carbonyl]-3-(3-phenylpropyl)-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): 0.4911562
• LogD (pH = 7.4): 2.154181
• Log P: 3.5997288
• 摩尔折射率: 104.6738 cm^3
• 极化性: 39.611282 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5