(1R,5R)-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 458565
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cc(no3)c3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C24H26N4O2/c1-17-5-8-19(9-6-17)23-12-21(30-26-23)16-27-13-18-7-10-20(27)15-28(14-18)24(29)22-4-2-3-11-25-22/h2-6,8-9,11-12,18,20H,7,10,13-16H2,1H3/t18-,20-/m1/s1
• InChIKey: XKJOQYYMJPNTOF-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-3-(pyridin-2-ylcarbonyl)-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): 1.3590394
• LogD (pH = 7.4): 3.0210304
• Log P: 3.4121387
• 摩尔折射率: 116.0099 cm^3
• 极化性: 45.363987 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.56
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4