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

• ChemBase编号: 418819
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1cc(c(cc1)OCC)CO)CC2
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C23H28N2O3/c1-3-28-21-9-8-17(14-18(21)16-26)15-25-12-10-23(11-13-25)19-6-4-5-7-20(19)24(2)22(23)27/h4-9,14,26H,3,10-13,15-16H2,1-2H3
• InChIKey: CFRZRTSWNJIUMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4235654
• LogD (pH = 7.4): 1.3311173
• Log P: 2.4344807
• 摩尔折射率: 110.9415 cm^3
• 极化性: 42.727257 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5