1-[5-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 486316
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C19H20N2O2S/c1-13(22)16-6-7-17(24-16)18(23)21-10-8-19(9-11-21)12-20-15-5-3-2-4-14(15)19/h2-7,20H,8-12H2,1H3
• InChIKey: XKEJSTDSACWFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)thiophen-2-yl]ethanone
• 别名: 1-[5-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylcarbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1397567
• LogD (pH = 7.4): 2.1558182
• Log P: 2.1560268
• 摩尔折射率: 96.9745 cm^3
• 极化性: 35.914116 Å^3
• 极化表面积: 49.41 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: 2.11
• LOG S: -3.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2