2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 823661
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(sc(nn1)CC)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C15H24N4OS/c1-4-12-16-17-14(21-12)18-9-7-15(10-18)6-5-8-19(11(2)3)13(15)20/h11H,4-10H2,1-3H3
• InChIKey: FRWHKVSQSYQZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-isopropyl-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): 2.0894592
• LogD (pH = 7.4): 2.089478
• Log P: 2.0894783
• 摩尔折射率: 86.139 cm^3
• 极化性: 32.019073 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3