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

• ChemBase编号: 714168
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1sc(cc1)CC(C)C)CC2)N(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC2(CC1)N=C(NC2=O)N(C)C)C
• InChI: InChI=1S/C18H28N4OS/c1-13(2)11-14-5-6-15(24-14)12-22-9-7-18(8-10-22)16(23)19-17(20-18)21(3)4/h5-6,13H,7-12H2,1-4H3,(H,19,20,23)
• InChIKey: SOFXMRUXIHDFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5500785
• LogD (pH = 7.4): 1.4176842
• Log P: 2.8735182
• 摩尔折射率: 99.0179 cm^3
• 极化性: 37.824696 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.21
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5