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

• ChemBase编号: 689076
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1c(OCCO)cccc1)CCC2
• Canonical SMILES: OCCOc1ccccc1CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H26N2O3/c1-23-19-9-4-3-8-18(19)22(21(23)26)11-6-12-24(16-22)15-17-7-2-5-10-20(17)27-14-13-25/h2-5,7-10,25H,6,11-16H2,1H3
• InChIKey: LCGXUYLBDBOIHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90152335
• LogD (pH = 7.4): 0.6809573
• Log P: 2.3108277
• 摩尔折射率: 105.5153 cm^3
• 极化性: 40.890892 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: 2.5
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5