2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 119785
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)C)C)c[nH]c2c1cccc2
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O/c1-17-8-20-10-18(2,16(17)22)11-21(9-17)15(20)13-7-19-14-6-4-3-5-12(13)14/h3-7,15,19H,8-11H2,1-2H3
• InChIKey: YFBNTNXPUSHROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: 2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• 别名: (1R,3S,5r,7r)-2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazaadamantan-6-one

登记号

• PubChem SID: 162107913
• PubChem CID: 64580

理论计算性质

• Acid pKa: 15.722752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.953142
• LogD (pH = 7.4): 2.9605021
• Log P: 3.0145035
• 摩尔折射率: 86.0971 cm^3
• 极化性: 34.91516 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true