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

• ChemBase编号: 779771
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)c2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccncc1
• InChI: InChI=1S/C18H25N3O2/c22-18(15-3-7-19-8-4-15)21-12-14-1-2-17(21)13-20(11-14)16-5-9-23-10-6-16/h3-4,7-8,14,16-17H,1-2,5-6,9-13H2/t14-,17+/m0/s1
• InChIKey: JAQOEPRLUSVSDQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-isonicotinoyl-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): -2.8020275
• LogD (pH = 7.4): -1.237878
• Log P: 0.43195763
• 摩尔折射率: 89.1199 cm^3
• 极化性: 34.396484 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: 1.73
• LOG S: -2.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2