2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 625085
• 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)c1ccc(cc1)C)N1CCC2CC1)C(=O)Cc1nonc1C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C21H26N4O2/c1-13-3-5-15(6-4-13)17-12-25(19(26)11-18-14(2)22-27-23-18)20-16-7-9-24(10-8-16)21(17)20/h3-6,16-17,20-21H,7-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: CRIBTSIPULEYFE-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (2R*,3R*,6R*)-5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9264438
• LogD (pH = 7.4): 0.8442004
• Log P: 1.8078692
• 摩尔折射率: 103.6608 cm^3
• 极化性: 39.37204 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3