1-[(2-fluorophenyl)methoxy]-8-(2-methylfuran-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 365819
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: c1(C(=O)N2CCC3(N(C(=O)CC3)OCc3c(F)cccc3)CC2)c(occ1)C
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1F)CCN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H23FN2O4/c1-15-17(7-13-27-15)20(26)23-11-9-21(10-12-23)8-6-19(25)24(21)28-14-16-4-2-3-5-18(16)22/h2-5,7,13H,6,8-12,14H2,1H3
• InChIKey: GFWUUEOKHYTBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-(2-methylfuran-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-(2-methylfuran-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-(2-methyl-3-furoyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.033795
• LogD (pH = 7.4): 2.033795
• Log P: 2.033795
• 摩尔折射率: 101.2793 cm^3
• 极化性: 38.149525 Å^3
• 极化表面积: 62.99 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: 2.0
• LOG S: -3.73
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4