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

• ChemBase编号: 715662
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H18F2N4O2/c20-14-7-16(21)17(23-8-14)19(27)25-10-12-1-2-15(25)11-24(9-12)18(26)13-3-5-22-6-4-13/h3-8,12,15H,1-2,9-11H2/t12-,15+/m0/s1
• InChIKey: MORWDARKLFKRKT-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-isonicotinoyl-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): 1.0025723
• LogD (pH = 7.4): 1.0053861
• Log P: 1.0054221
• 摩尔折射率: 93.49 cm^3
• 极化性: 34.723583 Å^3
• 极化表面积: 66.4 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: -1.03
• LOG S: -2.35
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2