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

• ChemBase编号: 620646
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1=C(NC(=O)C21CCN(Cc1cc(sc1)C(=O)C)CC2)c1ncccc1
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)Cc1csc(c1)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c1-13(24)16-10-14(12-26-16)11-23-8-5-19(6-9-23)18(25)21-17(22-19)15-4-2-3-7-20-15/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,21,22,25)
• InChIKey: QVQKLKUIYMXPCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.701416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31783515
• LogD (pH = 7.4): 1.1623679
• Log P: 1.3682942
• 摩尔折射率: 99.9643 cm^3
• 极化性: 38.174103 Å^3
• 极化表面积: 74.66 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.49
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4