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

• ChemBase编号: 750223
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)c2occc2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccco1
• InChI: InChI=1S/C18H19N3O3/c22-17(14-5-7-19-8-6-14)20-10-13-3-4-15(12-20)21(11-13)18(23)16-2-1-9-24-16/h1-2,5-9,13,15H,3-4,10-12H2/t13-,15+/m0/s1
• InChIKey: YMXPATCFRYMZSO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(furan-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(furan-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-furoyl)-3-isonicotinoyl-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): 0.60923713
• LogD (pH = 7.4): 0.61205095
• Log P: 0.61208695
• 摩尔折射率: 87.977 cm^3
• 极化性: 33.03836 Å^3
• 极化表面积: 66.65 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: -0.04
• LOG S: -2.85
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2