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

• ChemBase编号: 122626
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(C2N3CC4(C(C(CN2C4)(C3)C)N)C)cn(c2c1cccc2)C
• Canonical SMILES: NC1C2(C)CN3CC1(C)CN(C2)C3c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H26N4/c1-18-9-22-11-19(2,17(18)20)12-23(10-18)16(22)14-8-21(3)15-7-5-4-6-13(14)15/h4-8,16-17H,9-12,20H2,1-3H3
• InChIKey: MPADLVHLFLIBKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216979
• PubChem CID: 17571605

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2136934
• LogD (pH = 7.4): -0.12272514
• Log P: 2.211743
• 摩尔折射率: 93.2678 cm^3
• 极化性: 38.174194 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