(2R,3R)-1'-[(5-hydroxy-2-methoxyphenyl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 845330
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1c(ccc(c1)O)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)OC)O
• InChI: InChI=1S/C22H27NO4/c1-26-19-8-7-16(24)13-15(19)14-23-11-9-22(10-12-23)18-6-4-3-5-17(18)20(27-2)21(22)25/h3-8,13,20-21,24-25H,9-12,14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: QLRRGSJGVVGZOW-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(5-hydroxy-2-methoxyphenyl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(5-hydroxy-2-methoxyphenyl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(5-hydroxy-2-methoxybenzyl)-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 9.838436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2111913
• LogD (pH = 7.4): 1.9567331
• Log P: 2.4747567
• 摩尔折射率: 105.0187 cm^3
• 极化性: 40.906498 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.57
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4