1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 792546
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H24N2O3/c24-13-14-26-17-7-5-16(6-8-17)15-23-11-9-21(10-12-23)18-3-1-2-4-19(18)22-20(21)25/h1-8,24H,9-15H2,(H,22,25)
• InChIKey: RTPBARRFHTXSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[4-(2-hydroxyethoxy)benzyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.230503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7049278
• LogD (pH = 7.4): 1.0121192
• Log P: 2.2908542
• 摩尔折射率: 102.5534 cm^3
• 极化性: 39.049248 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.36
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5