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

• ChemBase编号: 213441
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(n(c2c1cccc2)C)C)C1N2C[C@@]3(C(=O)[C@@](CN1C3)(C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c2ccccc2n(c1C)C)C
• InChI: InChI=1S/C21H27N3O/c1-5-21-12-23-10-20(3,19(21)25)11-24(13-21)18(23)17-14(2)22(4)16-9-7-6-8-15(16)17/h6-9,18H,5,10-13H2,1-4H3/t18?,20-,21+
• InChIKey: UIPZHQOSLCLPTG-VCSGRIEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269351
• PubChem CID: 4967328

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4626904
• LogD (pH = 7.4): 3.7624283
• Log P: 3.8823094
• 摩尔折射率: 100.7445 cm^3
• 极化性: 40.288197 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

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