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

• ChemBase编号: 540831
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(ncs1)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1scnc1C)C
• InChI: InChI=1S/C17H25N3O3S/c1-4-5-12(2)20-10-17(23-16(20)22)6-8-19(9-7-17)15(21)14-13(3)18-11-24-14/h11-12H,4-10H2,1-3H3
• InChIKey: BZIKZFWBBVUPIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.559536
• LogD (pH = 7.4): 1.5595498
• Log P: 1.55955
• 摩尔折射率: 92.0727 cm^3
• 极化性: 35.334522 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4