8-(cyclohex-3-ene-1-carbonyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 785751
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CC=CCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H26F2N2O2/c23-18-7-6-16(12-19(18)24)14-26-15-22(13-20(26)27)8-10-25(11-9-22)21(28)17-4-2-1-3-5-17/h1-2,6-7,12,17H,3-5,8-11,13-15H2
• InChIKey: WPXGCEFXTVTDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-ene-1-carbonyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(cyclohex-3-ene-1-carbonyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-cyclohexen-1-ylcarbonyl)-2-(3,4-difluorobenzyl)-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): 2.6184945
• LogD (pH = 7.4): 2.618496
• Log P: 2.618496
• 摩尔折射率: 104.1846 cm^3
• 极化性: 39.146248 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3