1-[4-({7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 419601
• 分子式: C22H26F2N2OS
• 平均质量: 404.5164464
• 单一同位素质量: 404.1733909
• SMILES: c1(scc(c1)CN1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2OS/c1-16(27)21-10-18(13-28-21)12-26-8-6-22(15-26)5-2-7-25(14-22)11-17-3-4-19(23)20(24)9-17/h3-4,9-10,13H,2,5-8,11-12,14-15H2,1H3
• InChIKey: TZHNYTAQMARHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9748663
• LogD (pH = 7.4): 3.1304634
• Log P: 3.9428308
• 摩尔折射率: 109.7204 cm^3
• 极化性: 41.662716 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5