7-[(2,3-difluorophenyl)methyl]-2-(5-methoxyfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 416041
• 分子式: C21H24F2N2O3
• 平均质量: 390.4236664
• 单一同位素质量: 390.17549908
• SMILES: N1(C(=O)c2oc(cc2)OC)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O3/c1-27-18-7-6-17(28-18)20(26)25-11-9-21(14-25)8-3-10-24(13-21)12-15-4-2-5-16(22)19(15)23/h2,4-7H,3,8-14H2,1H3
• InChIKey: CXNUJLDWRFQPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methoxyfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methoxyfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-(5-methoxy-2-furoyl)-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): 1.005603
• LogD (pH = 7.4): 2.559141
• Log P: 2.8207638
• 摩尔折射率: 100.8642 cm^3
• 极化性: 38.200924 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.93
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3