3-ethyl-8-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 767201
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCC2(OC(=O)N(C2)CC)CC1)C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-20-10-17(25-16(20)24)5-7-21(8-6-17)14(23)12(3)26-15-18-11(2)9-13(22)19-15/h9,12H,4-8,10H2,1-3H3,(H,18,19,22)
• InChIKey: LLNMYRXUEICVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.695632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42452988
• LogD (pH = 7.4): 0.4058281
• Log P: 0.4247759
• 摩尔折射率: 99.4449 cm^3
• 极化性: 37.845135 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.36
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4