1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 620080
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: C(=O)(C(=O)c1occc1)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)C(=O)c1ccco1)F
• InChI: InChI=1S/C22H25FN2O4/c1-28-17-5-6-18(23)16(12-17)13-24-9-3-7-22(14-24)8-10-25(15-22)21(27)20(26)19-4-2-11-29-19/h2,4-6,11-12H,3,7-10,13-15H2,1H3
• InChIKey: FADDKMBVZPADAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89893544
• LogD (pH = 7.4): 2.2905881
• Log P: 2.4484298
• 摩尔折射率: 106.336 cm^3
• 极化性: 40.600674 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.54
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4