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

• ChemBase编号: 507274
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1sc(cc1)c1ccccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4OS/c1-23(2)19-21-18(25)20(22-19)10-12-24(13-11-20)14-16-8-9-17(26-16)15-6-4-3-5-7-15/h3-9H,10-14H2,1-2H3,(H,21,22,25)
• InChIKey: OZABAJURMVMVOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8269494
• LogD (pH = 7.4): 1.0815449
• Log P: 2.6954324
• 摩尔折射率: 105.2083 cm^3
• 极化性: 41.488834 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4