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

• ChemBase编号: 645376
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1sc(cc1)C1OCCC1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1ccc(s1)C1CCCO1)cccc2
• InChI: InChI=1S/C21H24N2O2S/c24-20-21(16-4-1-2-5-17(16)22-20)9-11-23(12-10-21)14-15-7-8-19(26-15)18-6-3-13-25-18/h1-2,4-5,7-8,18H,3,6,9-14H2,(H,22,24)
• InChIKey: XANDZLBCHJRWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5407092
• LogD (pH = 7.4): 2.261804
• Log P: 3.5252895
• 摩尔折射率: 105.2502 cm^3
• 极化性: 40.052395 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3