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

• ChemBase编号: 755788
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H20N2OS/c1-13-6-7-14(22-13)12-20-10-8-18(9-11-20)15-4-2-3-5-16(15)19-17(18)21/h2-7H,8-12H2,1H3,(H,19,21)
• InChIKey: SEEJJRCFRBMEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2364025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4325402
• LogD (pH = 7.4): 1.9556878
• Log P: 3.6973698
• 摩尔折射率: 91.7441 cm^3
• 极化性: 34.483383 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.09
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2