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

• ChemBase编号: 376794
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(nc(s1)NC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1sc(nc1C)NC)C
• InChI: InChI=1S/C18H28N4O3S/c1-5-6-12(2)22-11-18(25-17(22)24)7-9-21(10-8-18)15(23)14-13(3)20-16(19-4)26-14/h12H,5-11H2,1-4H3,(H,19,20)
• InChIKey: JQNIYSIXSZHPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-2-(methylamino)-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-2-(methylamino)-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-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.841584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7163885
• LogD (pH = 7.4): 1.7165757
• Log P: 1.7165781
• 摩尔折射率: 101.7398 cm^3
• 极化性: 38.316547 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5