(5s,7s)-5-ethyl-2-(2-hydroxyphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 212634
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(O)cccc1)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1O)C
• InChI: InChI=1S/C17H22N2O2/c1-3-17-10-18-8-16(2,15(17)21)9-19(11-17)14(18)12-6-4-5-7-13(12)20/h4-7,14,20H,3,8-11H2,1-2H3/t14?,16-,17+
• InChIKey: SLIJNDQESCCFNY-ZXFUBFMLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268544
• PubChem CID: 4965454

理论计算性质

• Acid pKa: 8.113793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.750947
• LogD (pH = 7.4): 2.8552663
• Log P: 2.7959716
• 摩尔折射率: 81.5925 cm^3
• 极化性: 32.12271 Å^3
• 极化表面积: 43.78 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