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

• ChemBase编号: 749855
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(F)cc4)CCC3)CC2)c(nns1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C19H21FN4O2S/c1-13-16(27-22-21-13)17(25)24-10-8-19(12-24)7-2-9-23(18(19)26)11-14-3-5-15(20)6-4-14/h3-6H,2,7-12H2,1H3
• InChIKey: WKYAJQUSHATZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-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): 1.9428692
• LogD (pH = 7.4): 1.9428695
• Log P: 1.9428695
• 摩尔折射率: 101.0453 cm^3
• 极化性: 37.5625 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: 0.94
• LOG S: -3.57
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3