1-{[2-(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-1,3-dioxolan-4-yl]methyl}piperidine

• ChemBase编号: 183032
• 分子式: C22H37NO2
• 平均质量: 347.53468
• 单一同位素质量: 347.28242943
• SMILES: C12=C(CC(C(C3OC(CN4CCCCC4)CO3)C1)C)CCCC2(C)C
• Canonical SMILES: CC1CC2=C(CC1C1OCC(O1)CN1CCCCC1)C(CCC2)(C)C
• InChI: InChI=1S/C22H37NO2/c1-16-12-17-8-7-9-22(2,3)20(17)13-19(16)21-24-15-18(25-21)14-23-10-5-4-6-11-23/h16,18-19,21H,4-15H2,1-3H3
• InChIKey: GWNYATQURCVOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-1,3-dioxolan-4-yl]methyl}piperidine
• IUPAC传统名: 1-{[2-(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1,3-dioxolan-4-yl]methyl}piperidine

登记号

• PubChem SID: 164238942
• PubChem CID: 2832848

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5143526
• LogD (pH = 7.4): 3.1986072
• Log P: 4.5849347
• 摩尔折射率: 103.1088 cm^3
• 极化性: 41.01267 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 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