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

• ChemBase编号: 335545
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C(=O)(N1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)c1c(cco1)C
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C21H24F2N2O2/c1-15-5-10-27-19(15)20(26)25-9-7-21(14-25)6-2-8-24(13-21)12-16-3-4-17(22)18(23)11-16/h3-5,10-11H,2,6-9,12-14H2,1H3
• InChIKey: ICMSLGMKYPHVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4057174
• LogD (pH = 7.4): 3.045339
• Log P: 3.4025655
• 摩尔折射率: 100.1889 cm^3
• 极化性: 37.40353 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.32
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3