1'-[(5-acetylthiophen-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 630923
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C19H20N2O2S/c1-13(22)17-10-14(12-24-17)11-21-8-6-19(7-9-21)15-4-2-3-5-16(15)20-18(19)23/h2-5,10,12H,6-9,11H2,1H3,(H,20,23)
• InChIKey: ULQIDURWMLVFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-acetylthiophen-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(5-acetylthiophen-3-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-acetyl-3-thienyl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.227333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64599955
• LogD (pH = 7.4): 2.2712483
• Log P: 2.6091564
• 摩尔折射率: 97.0906 cm^3
• 极化性: 36.47582 Å^3
• 极化表面积: 49.41 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: 1.96
• LOG S: -3.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3