7-(5-methyl-4-phenylthiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 790928
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C19H18N2O3S/c1-12-16(13-5-3-2-4-6-13)14(10-25-12)17(23)21-8-7-19(11-21)9-15(22)20-18(19)24/h2-6,10H,7-9,11H2,1H3,(H,20,22,24)
• InChIKey: VEUFAPPKJVFKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-4-phenylthiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(5-methyl-4-phenylthiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.214558
• LogD (pH = 7.4): 2.2137325
• Log P: 2.2145684
• 摩尔折射率: 95.3668 cm^3
• 极化性: 37.250896 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2