7-[(3,4-difluorophenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 761284
• 分子式: C19H20F2N4O2S
• 平均质量: 406.4495064
• 单一同位素质量: 406.12750334
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(c(cc4)F)F)CCC3)CC2)c(nns1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1snnc1C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O2S/c1-12-16(28-23-22-12)17(26)25-8-6-19(11-25)5-2-7-24(18(19)27)10-13-3-4-14(20)15(21)9-13/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: VCDMIBDWXBXDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.085571
• LogD (pH = 7.4): 2.0855715
• Log P: 2.0855715
• 摩尔折射率: 101.2617 cm^3
• 极化性: 37.335293 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.93
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3