(5s,7s)-2-cyclohexyl-2-(hydroxymethyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 219269
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)(C1CCCCC1)CO)C2)C)C
• Canonical SMILES: OCC1(N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C)C1CCCCC1
• InChI: InChI=1S/C17H28N2O2/c1-15-8-18-10-16(2,14(15)21)11-19(9-15)17(18,12-20)13-6-4-3-5-7-13/h13,20H,3-12H2,1-2H3/t15-,16+,17?
• InChIKey: HSNCYHBTGIAKMG-SJPCQFCGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275179
• PubChem CID: 16409182

理论计算性质

• Acid pKa: 14.404239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9391621
• LogD (pH = 7.4): 2.4876409
• Log P: 2.735406
• 摩尔折射率: 82.5981 cm^3
• 极化性: 32.86969 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