7-[(3,4-difluorophenyl)methyl]-2-(1,2,3-thiadiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 761497
• 分子式: C18H18F2N4O2S
• 平均质量: 392.4229264
• 单一同位素质量: 392.11185328
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)c2nnsc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1csnn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N4O2S/c19-13-3-2-12(8-14(13)20)9-23-6-1-4-18(17(23)26)5-7-24(11-18)16(25)15-10-27-22-21-15/h2-3,8,10H,1,4-7,9,11H2
• InChIKey: XCCNKKQHZPIYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(1,2,3-thiadiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(1,2,3-thiadiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(1,2,3-thiadiazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.207612
• LogD (pH = 7.4): 2.2076123
• Log P: 2.2076123
• 摩尔折射率: 96.5141 cm^3
• 极化性: 35.592255 Å^3

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -3.72