2-ethyl-8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 457464
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C17H25N3O2S/c1-4-13-18-12(3)15(23-13)16(22)20-8-6-17(7-9-20)10-14(21)19(5-2)11-17/h4-11H2,1-3H3
• InChIKey: ZARIOMZFULVKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8141533
• LogD (pH = 7.4): 0.81422293
• Log P: 0.8142238
• 摩尔折射率: 90.8911 cm^3
• 极化性: 34.526726 Å^3
• 极化表面积: 53.51 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: 0.82
• LOG S: -2.35
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3