2-[(3,4-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 459687
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(CC2(CN(CCC2)CCOC)CC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H26F2N2O/c1-23-10-9-21-7-2-5-18(13-21)6-8-22(14-18)12-15-3-4-16(19)17(20)11-15/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: JXMHRKLMQBAHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-(3,4-difluorobenzyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7606345
• LogD (pH = 7.4): 0.59693515
• Log P: 2.7008533
• 摩尔折射率: 88.8586 cm^3
• 极化性: 34.03274 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -1.16
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4