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

• ChemBase编号: 722171
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: N1=C(NC(=O)C21CCN(Cc1sc(cc1)C)CC2)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)N=C(NC2=O)c1ccccc1
• InChI: InChI=1S/C19H21N3OS/c1-14-7-8-16(24-14)13-22-11-9-19(10-12-22)18(23)20-17(21-19)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H,20,21,23)
• InChIKey: YNDXVPWWMGFCPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.01844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11117586
• LogD (pH = 7.4): 1.7323622
• Log P: 3.2883296
• 摩尔折射率: 97.1467 cm^3
• 极化性: 37.055218 Å^3
• 极化表面积: 44.7 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: 1.33
• LOG S: -2.81
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3