2-[(3,5-difluorophenyl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 334959
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(cc(c3)F)F)CC2)c(occ1)C
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H22F2N2O3/c1-14-18(2-7-28-14)20(27)24-5-3-21(4-6-24)11-19(26)25(13-21)12-15-8-16(22)10-17(23)9-15/h2,7-10H,3-6,11-13H2,1H3
• InChIKey: ZAKSHTIZNFFNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(2-methyl-3-furoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0608966
• LogD (pH = 7.4): 2.0608966
• Log P: 2.0608966
• 摩尔折射率: 100.1994 cm^3
• 极化性: 37.16517 Å^3
• 极化表面积: 53.76 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: 2.46
• LOG S: -4.13
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3