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

• ChemBase编号: 653894
• 分子式: C19H23FN4OS
• 平均质量: 374.4755232
• 单一同位素质量: 374.1576606
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)c(nns1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23FN4OS/c1-14-17(26-22-21-14)18(25)24-10-8-19(13-24)7-4-9-23(12-19)11-15-5-2-3-6-16(15)20/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: JKFUSCQBNOCFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluorobenzyl)-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): 0.14821775
• LogD (pH = 7.4): 1.9016893
• Log P: 2.5387428
• 摩尔折射率: 101.214 cm^3
• 极化性: 37.809277 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: 2.12
• LOG S: -2.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3