2-(3-methoxy-5-methylthiophene-2-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 432295
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-12(2)20-8-5-6-18(17(20)22)7-9-19(11-18)16(21)15-14(23-4)10-13(3)24-15/h10,12H,5-9,11H2,1-4H3
• InChIKey: ZUTXCWHMXVRDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-5-methylthiophene-2-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(3-methoxy-5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-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): 2.3976007
• LogD (pH = 7.4): 2.3976011
• Log P: 2.3976011
• 摩尔折射率: 95.1195 cm^3
• 极化性: 36.15627 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: 2.44
• LOG S: -3.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3