1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 718678
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1ccc(o1)C1CCCCO1)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-21-22(17-5-1-2-6-18(17)23-21)10-12-24(13-11-22)15-16-8-9-20(27-16)19-7-3-4-14-26-19/h1-2,5-6,8-9,19H,3-4,7,10-15H2,(H,23,25)
• InChIKey: ZYWRZQZKPJMNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21215692
• LogD (pH = 7.4): 1.9851847
• Log P: 2.9047854
• 摩尔折射率: 105.4456 cm^3
• 极化性: 40.10218 Å^3
• 极化表面积: 54.71 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: 2.61
• LOG S: -4.1
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3