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

• ChemBase编号: 579972
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1sc(cc1)C1OCCC1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C18H26N4O2S/c1-21(2)17-19-16(23)18(20-17)7-9-22(10-8-18)12-13-5-6-15(25-13)14-4-3-11-24-14/h5-6,14H,3-4,7-12H2,1-2H3,(H,19,20,23)
• InChIKey: AHVAZTLOHJERTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.026819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5746784
• LogD (pH = 7.4): 0.48214895
• Log P: 1.5252817
• 摩尔折射率: 98.8504 cm^3
• 极化性: 37.89189 Å^3

Provided by Chembridge

• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.68