8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 722687
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)c(c(sc1)C)CC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C20H30N2O3S/c1-4-16-15(2)26-13-17(16)19(24)21-9-6-20(7-10-21)12-18(23)22(14-20)8-5-11-25-3/h13H,4-12,14H2,1-3H3
• InChIKey: BLIZPOHPWQNLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1084895
• LogD (pH = 7.4): 2.10849
• Log P: 2.10849
• 摩尔折射率: 105.2041 cm^3
• 极化性: 39.757797 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6