2-methyl-8-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 602718
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C12(N=C(NC1=O)C)CCN(C1CCN(C(=O)c3sccc3)CC1)CC2
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H24N4O2S/c1-13-19-17(24)18(20-13)6-10-21(11-7-18)14-4-8-22(9-5-14)16(23)15-3-2-12-25-15/h2-3,12,14H,4-11H2,1H3,(H,19,20,24)
• InChIKey: IUQNEZCJWBBPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-[1-(2-thienylcarbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0857325
• LogD (pH = 7.4): -1.5385803
• Log P: 0.17169613
• 摩尔折射率: 97.2001 cm^3
• 极化性: 37.08697 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.51
• LOG S: -0.99
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2