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

• ChemBase编号: 122627
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(n(c2c1cccc2)C)C)C1N2CC3(C(C(CN1C3)(C2)C)N)C
• Canonical SMILES: NC1C2(C)CN3CC1(C)CN(C2)C3c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C20H28N4/c1-13-16(14-7-5-6-8-15(14)22(13)4)17-23-9-19(2)10-24(17)12-20(3,11-23)18(19)21/h5-8,17-18H,9-12,21H2,1-4H3
• InChIKey: CUHPYVYJLCCGIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216980
• PubChem CID: 17571606

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1465322
• LogD (pH = 7.4): 0.07157527
• Log P: 2.4113045
• 摩尔折射率: 98.4175 cm^3
• 极化性: 39.938076 Å^3
• 极化表面积: 37.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true