(5s,7s)-5,7-diethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase编号: 210939
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C2N3C[C@]4(C([C@](CN2C4)(C3)CC)O)CC)cn(c2c1cccc2)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cn(c2c1cccc2)C)CC
• InChI: InChI=1S/C21H29N3O/c1-4-20-11-23-13-21(5-2,19(20)25)14-24(12-20)18(23)16-10-22(3)17-9-7-6-8-15(16)17/h6-10,18-19,25H,4-5,11-14H2,1-3H3/t18?,19?,20-,21+
• InChIKey: BEGCARBIILJPAR-ZAYGCWILSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5,7-diethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC传统名: (1r,5R,7S)-5,7-diethyl-2-(1-methylindol-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

登记号

• PubChem SID: 164266849
• PubChem CID: 1794646

理论计算性质

• Acid pKa: 14.153653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8477764
• LogD (pH = 7.4): 3.102073
• Log P: 3.2077622
• 摩尔折射率: 100.8123 cm^3
• 极化性: 40.921356 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds