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

• ChemBase编号: 220143
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: [C@]12(C([C@@]3(CN(C4(N(C1)C3)CC(OCC4)(C)C)C2)c1ccccc1)O)c1ccccc1
• Canonical SMILES: OC1[C@@]2(CN3C[C@]1(CN(C2)C13CCOC(C1)(C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H32N2O2/c1-23(2)15-26(13-14-30-23)27-16-24(20-9-5-3-6-10-20)17-28(26)19-25(18-27,22(24)29)21-11-7-4-8-12-21/h3-12,22,29H,13-19H2,1-2H3/t22?,24-,25+,26?
• InChIKey: HWFRSDMYEVVOHZ-GEVPFPAESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276053
• PubChem CID: 17571987

理论计算性质

• Acid pKa: 13.96032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9422549
• LogD (pH = 7.4): 3.521088
• Log P: 3.7928863
• 摩尔折射率: 118.3472 cm^3
• 极化性: 47.011795 Å^3
• 极化表面积: 35.94 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