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

• ChemBase编号: 211745
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c(n(c2c1cccc2)CC)C)C1N2C[C@]3(C(=O)[C@@](C2)(CN1C3)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c2ccccc2n(c1C)CC)C
• InChI: InChI=1S/C23H31N3O/c1-5-11-23-14-24-12-22(4,21(23)27)13-25(15-23)20(24)19-16(3)26(6-2)18-10-8-7-9-17(18)19/h7-10,20H,5-6,11-15H2,1-4H3/t20?,22-,23+
• InChIKey: NSJJGTWKCCCOQT-BRTIRZTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267655
• PubChem CID: 4839025

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3007329
• LogD (pH = 7.4): 4.5727663
• Log P: 4.6836863
• 摩尔折射率: 110.0941 cm^3
• 极化性: 43.98066 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds