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

• ChemBase编号: 788150
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(nc(s1)OC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1sc(nc1C)OC)C
• InChI: InChI=1S/C18H27N3O4S/c1-5-6-12(2)21-11-18(25-17(21)23)7-9-20(10-8-18)15(22)14-13(3)19-16(24-4)26-14/h12H,5-11H2,1-4H3
• InChIKey: LAAOMGZTNYBWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0861287
• LogD (pH = 7.4): 2.0861287
• Log P: 2.0861287
• 摩尔折射率: 98.0092 cm^3
• 极化性: 37.897797 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5