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

• ChemBase编号: 191701
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C1N2C[C@]3(C(=O)[C@](CN1C3)(C2)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C1N3C[C@]4(CN1C[C@@](C3)(C4=O)C)C)c(n2C)C
• InChI: InChI=1S/C21H27N3O2/c1-13-17(15-8-14(26-5)6-7-16(15)22(13)4)18-23-9-20(2)10-24(18)12-21(3,11-23)19(20)25/h6-8,18H,9-12H2,1-5H3/t18?,20-,21+
• InChIKey: OEEJEIOABUQVPK-VCSGRIEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247611
• PubChem CID: 2298575

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3628025
• LogD (pH = 7.4): 3.242076
• Log P: 3.2800696
• 摩尔折射率: 102.6067 cm^3
• 极化性: 40.93498 Å^3
• 极化表面积: 37.71 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

• 分类: Derivatives & analogs of Natural Compounds