N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetamide

• ChemBase编号: 503172
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)CC(=O)Nc1noc(c1)C
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-14-11-18(23-27-14)22-19(26)13-25-12-17(15-5-3-2-4-6-15)21-20(25)16-7-9-24(21)10-8-16/h2-6,11,16-17,20-21H,7-10,12-13H2,1H3,(H,22,23,26)/t17-,20+,21+/m0/s1
• InChIKey: RCKJLDBRJXCIOI-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• 别名: N-(5-methylisoxazol-3-yl)-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.06016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92514235
• LogD (pH = 7.4): 0.7601129
• Log P: 2.1979973
• 摩尔折射率: 106.3035 cm^3
• 极化性: 39.914528 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4