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

• ChemBase编号: 627445
• 分子式: C19H22F2N4OS
• 平均质量: 392.4659864
• 单一同位素质量: 392.14823878
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)c(nns1)C
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C19H22F2N4OS/c1-13-17(27-23-22-13)18(26)25-9-7-19(12-25)6-3-8-24(11-19)10-14-4-2-5-15(20)16(14)21/h2,4-5H,3,6-12H2,1H3
• InChIKey: FKJHVIFNUJXQQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90206903
• LogD (pH = 7.4): 2.436209
• Log P: 2.6814446
• 摩尔折射率: 101.4304 cm^3
• 极化性: 37.551796 Å^3
• 极化表面积: 49.33 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: 2.19
• LOG S: -3.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3