1'-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 446959
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C23H29NO3/c1-26-16-19-13-17(7-8-21(19)27-2)15-24-11-9-23(10-12-24)20-6-4-3-5-18(20)14-22(23)25/h3-8,13,22,25H,9-12,14-16H2,1-2H3
• InChIKey: NGDBQJVHAGRNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[4-methoxy-3-(methoxymethyl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050560743
• LogD (pH = 7.4): 1.7758645
• Log P: 3.0228689
• 摩尔折射率: 108.6462 cm^3
• 极化性: 42.073826 Å^3
• 极化表面积: 41.93 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: 2.65
• LOG S: -3.13
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5