8-[(3,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 646560
• 分子式: C22H32F2N4O2
• 平均质量: 422.5118864
• 单一同位素质量: 422.24933272
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(cc(c1)F)F)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H32F2N4O2/c1-2-25-7-9-26(10-8-25)11-12-28-17-22(30-21(28)29)3-5-27(6-4-22)16-18-13-19(23)15-20(24)14-18/h13-15H,2-12,16-17H2,1H3
• InChIKey: LWRNCJDRUWXWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3,5-difluorobenzyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6035104
• LogD (pH = 7.4): 0.68518215
• Log P: 2.047854
• 摩尔折射率: 113.1178 cm^3
• 极化性: 43.441723 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.11
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6