(5'S,7'R)-6,6-dimethyl-5',7'-dipropyl-1',3'-diazaspiro[oxane-4,2'-tricyclo[3.3.1.13,7]decane]-6'-ol

• ChemBase编号: 217851
• 分子式: C20H36N2O2
• 平均质量: 336.51204
• 单一同位素质量: 336.2776784
• SMILES: C12(N3C[C@@]4(C([C@](C3)(CN1C4)CCC)O)CCC)CC(OCC2)(C)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C13CCOC(C1)(C)C)CCC
• InChI: InChI=1S/C20H36N2O2/c1-5-7-18-12-21-14-19(8-6-2,16(18)23)15-22(13-18)20(21)9-10-24-17(3,4)11-20/h16,23H,5-15H2,1-4H3/t16?,18-,19+,20?
• InChIKey: OGRKXJWOVJGOBB-JUNHRQJPSA-N

名称和登记号

名称

• IUPAC标准名: (5'S,7'R)-6,6-dimethyl-5',7'-dipropyl-1',3'-diazaspiro[oxane-4,2'-tricyclo[3.3.1.1^3,^7]decane]-6'-ol
• IUPAC传统名: (5'R,7'S)-6,6-dimethyl-5',7'-dipropyl-1',3'-diazaspiro[oxane-4,2'-tricyclo[3.3.1.1^3,^7]decane]-6'-ol

登记号

• PubChem SID: 164273761
• PubChem CID: 16407842

理论计算性质

• Acid pKa: 14.152737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0457643
• LogD (pH = 7.4): 2.799444
• Log P: 3.3035529
• 摩尔折射率: 96.5612 cm^3
• 极化性: 39.016106 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 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