(5s,7s)-2-(4-hydroxyphenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 186352
• 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)(c1ccc(cc1)O)C)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3(C)c1ccc(cc1)O
• InChI: InChI=1S/C17H22N2O2/c1-15-8-18-10-16(2,14(15)21)11-19(9-15)17(18,3)12-4-6-13(20)7-5-12/h4-7,20H,8-11H2,1-3H3/t15-,16+,17?
• InChIKey: JUQGBGYOFFUIQR-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(4-hydroxyphenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1r,5R,7S)-2-(4-hydroxyphenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164242262
• PubChem CID: 932951

理论计算性质

• Acid pKa: 9.465328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.177367
• LogD (pH = 7.4): 2.836135
• Log P: 2.8602388
• 摩尔折射率: 82.0133 cm^3
• 极化性: 32.121906 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 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