7-[(2,3-difluorophenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 436658
• 分子式: C21H24F2N2OS
• 平均质量: 390.4898664
• 单一同位素质量: 390.15774084
• SMILES: N1(C(=O)c2sc(cc2)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2OS/c1-15-6-7-18(27-15)20(26)25-11-9-21(14-25)8-3-10-24(13-21)12-16-4-2-5-17(22)19(16)23/h2,4-7H,3,8-14H2,1H3
• InChIKey: OAURJNXFJKMXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(5-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5444405
• LogD (pH = 7.4): 4.1126246
• Log P: 4.3876395
• 摩尔折射率: 104.703 cm^3
• 极化性: 39.187813 Å^3
• 极化表面积: 23.55 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: 4.02
• LOG S: -4.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3