2-(5-ethylthiophene-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 680923
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C20H28N2O3S/c1-2-17-12-15(13-26-17)18(23)21-9-7-20(14-21)6-3-8-22(19(20)24)16-4-10-25-11-5-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: VPUOEIHKZAYMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylthiophene-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethylthiophene-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-ethyl-3-thienyl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0552027
• LogD (pH = 7.4): 2.0552049
• Log P: 2.0552049
• 摩尔折射率: 102.7043 cm^3
• 极化性: 39.12089 Å^3
• 极化表面积: 49.85 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: 1.78
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3