methyl 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate

• ChemBase编号: 385095
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1(C(=O)CCC(=O)OC)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O3/c1-27-18(26)7-6-17(25)24-11-9-20(14-24)8-3-10-23(13-20)12-15-4-2-5-16(21)19(15)22/h2,4-5H,3,6-14H2,1H3
• InChIKey: ZCZSTQJHMBGWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• 别名: methyl 4-[7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.043237157
• LogD (pH = 7.4): 1.640652
• Log P: 1.9454799
• 摩尔折射率: 97.7487 cm^3
• 极化性: 37.555103 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5