2-{[2-(difluoromethoxy)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 552121
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C19H28F2N2O2/c1-24-12-11-22-9-4-7-19(14-22)8-10-23(15-19)13-16-5-2-3-6-17(16)25-18(20)21/h2-3,5-6,18H,4,7-15H2,1H3
• InChIKey: XGDRQKFASKHIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(difluoromethoxy)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[2-(difluoromethoxy)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[2-(difluoromethoxy)benzyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4183323
• LogD (pH = 7.4): 1.0657549
• Log P: 3.1845365
• 摩尔折射率: 94.8979 cm^3
• 极化性: 36.64002 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -1.67
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6