8-[(5-acetylthiophen-3-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 375726
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc(sc1)C(=O)C)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11(21)13-8-12(10-23-13)9-20-6-4-16(5-7-20)14(22)17-15(18-16)19(2)3/h8,10H,4-7,9H2,1-3H3,(H,17,18,22)
• InChIKey: SBANOARGKPVNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-acetylthiophen-3-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(5-acetylthiophen-3-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(5-acetyl-3-thienyl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.021212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3973624
• LogD (pH = 7.4): 0.38243702
• Log P: 0.60914844
• 摩尔折射率: 90.6908 cm^3
• 极化性: 34.324593 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4