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

• ChemBase编号: 331032
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1cc(c(OC(C)C)cc1)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C24H31NO3/c1-17(2)28-21-9-8-18(14-22(21)27-3)16-25-12-10-24(11-13-25)20-7-5-4-6-19(20)15-23(24)26/h4-9,14,17,23,26H,10-13,15-16H2,1-3H3
• InChIKey: YZQVGYPEMIOSSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89843404
• LogD (pH = 7.4): 2.6518996
• Log P: 3.7628038
• 摩尔折射率: 112.7097 cm^3
• 极化性: 43.908802 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
• Acid pKa: 14.476716

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.06
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5