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

• ChemBase编号: 659612
• 分子式: C20H26F2N2OS
• 平均质量: 380.4950464
• 单一同位素质量: 380.1733909
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCSCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2OS/c21-17-3-2-15(12-18(17)22)13-23-8-1-6-20(19(23)25)7-9-24(14-20)16-4-10-26-11-5-16/h2-3,12,16H,1,4-11,13-14H2
• InChIKey: YLTTZXHMSOFIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-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): -0.48585215
• LogD (pH = 7.4): -0.016428428
• Log P: 3.0046158
• 摩尔折射率: 102.0995 cm^3
• 极化性: 39.056828 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: -3.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3