4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 483546
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=C\CC(C)C)(\CN1CC2(OCC1)CNCCOC2)/c1ccccc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCOC2(C1)CNCCOC2)C
• InChI: InChI=1S/C21H32N2O2/c1-18(2)8-9-20(19-6-4-3-5-7-19)14-23-11-13-25-21(16-23)15-22-10-12-24-17-21/h3-7,9,18,22H,8,10-17H2,1-2H3/b20-9+
• InChIKey: QOWBBMBXIOVWTP-AWQFTUOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38025492
• LogD (pH = 7.4): 1.4398654
• Log P: 3.1822407
• 摩尔折射率: 103.3851 cm^3
• 极化性: 40.78457 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.47
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5