7-[(2,3-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 617452
• 分子式: C20H26F2N2OS
• 平均质量: 380.4950464
• 单一同位素质量: 380.1733909
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCSCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2OS/c21-17-4-1-3-15(18(17)22)13-23-9-2-7-20(19(23)25)8-10-24(14-20)16-5-11-26-12-6-16/h1,3-4,16H,2,5-14H2
• InChIKey: ACESQNQPLFEHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.48444742
• LogD (pH = 7.4): 0.019879887
• Log P: 3.0046158
• 摩尔折射率: 102.0995 cm^3
• 极化性: 39.056683 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: 2.5
• LOG S: -3.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3