1'-[5-(methoxymethyl)thiophene-2-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 842660
• 分子式: C20H21NO2S
• 平均质量: 339.45124
• 单一同位素质量: 339.12929992
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H21NO2S/c1-23-14-16-6-7-18(24-16)19(22)21-12-10-20(11-13-21)9-8-15-4-2-3-5-17(15)20/h2-9H,10-14H2,1H3
• InChIKey: KUWKYZQMDLRGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(methoxymethyl)thiophene-2-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[5-(methoxymethyl)thiophene-2-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[5-(methoxymethyl)-2-thienyl]carbonyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.534046
• LogD (pH = 7.4): 3.534046
• Log P: 3.534046
• 摩尔折射率: 98.7872 cm^3
• 极化性: 37.05606 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.6
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3