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

• ChemBase编号: 836929
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1cc(sc1)C(=O)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)Cc1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C20H22N2O2S/c1-14(23)18-10-15(12-25-18)11-22-9-5-8-20(13-22)16-6-3-4-7-17(16)21(2)19(20)24/h3-4,6-7,10,12H,5,8-9,11,13H2,1-2H3
• InChIKey: LQBPXYBGWIQCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16059585
• LogD (pH = 7.4): 1.9249065
• Log P: 2.62913
• 摩尔折射率: 100.0525 cm^3
• 极化性: 38.31488 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3