(5s,7s)-5-ethyl-7-methyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase编号: 222747
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1cnccc1)C2)CC)O)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccnc1)C
• InChI: InChI=1S/C16H23N3O/c1-3-16-10-18-8-15(2,14(16)20)9-19(11-16)13(18)12-5-4-6-17-7-12/h4-7,13-14,20H,3,8-11H2,1-2H3/t13?,14?,15-,16+
• InChIKey: WNBUMQMWQOQQSD-STONLHKKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278657
• PubChem CID: 42649074

理论计算性质

• Acid pKa: 14.161666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8241724
• LogD (pH = 7.4): 1.2149282
• Log P: 1.2230831
• 摩尔折射率: 78.0712 cm^3
• 极化性: 31.168356 Å^3
• 极化表面积: 39.6 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