4-[(5-acetylthiophen-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 364313
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(scc(c1)CN1CC2(N(CC1)C)CCC(=O)NCC2)C(=O)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H25N3O2S/c1-13(21)15-9-14(11-23-15)10-20-8-7-19(2)17(12-20)4-3-16(22)18-6-5-17/h9,11H,3-8,10,12H2,1-2H3,(H,18,22)
• InChIKey: TVLSWVNONNTRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.222856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0937803
• LogD (pH = 7.4): -0.31961715
• Log P: 0.52465236
• 摩尔折射率: 92.6576 cm^3
• 极化性: 35.800476 Å^3
• 极化表面积: 52.65 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: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3