1'-[5-(methoxymethyl)furan-2-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 356802
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1oc(cc1)COC)CCC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H20N2O4/c1-24-11-13-7-8-16(25-13)17(22)21-10-4-9-19(12-21)14-5-2-3-6-15(14)20-18(19)23/h2-3,5-8H,4,9-12H2,1H3,(H,20,23)
• InChIKey: DCAXDQGXRIZCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(methoxymethyl)furan-2-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[5-(methoxymethyl)furan-2-carbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[5-(methoxymethyl)-2-furoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5071552
• LogD (pH = 7.4): 1.5071545
• Log P: 1.5071552
• 摩尔折射率: 93.8085 cm^3
• 极化性: 34.81861 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3