(2R,3R)-3-amino-1'-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 545327
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)c2ccccc2[C@H]([C@@H]3O)N)cc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-26-16-11-15(12-17(13-16)27-2)14-24-9-7-22(8-10-24)19-6-4-3-5-18(19)20(23)21(22)25/h3-6,11-13,20-21,25H,7-10,14,23H2,1-2H3/t20-,21+/m1/s1
• InChIKey: BIAFFTRPQFBCDF-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7592964
• LogD (pH = 7.4): -0.7743376
• Log P: 1.9635428
• 摩尔折射率: 106.4073 cm^3
• 极化性: 41.82045 Å^3
• 极化表面积: 67.95 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: 1.46
• LOG S: -2.12
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 4