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

• ChemBase编号: 542322
• 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)NCc1cc(c(cc1)OC)OC)cccc3)CCNCC2
• Canonical SMILES: COc1cc(CN[C@@H]2c3ccccc3C3([C@H]2O)CCNCC3)ccc1OC
• InChI: InChI=1S/C22H28N2O3/c1-26-18-8-7-15(13-19(18)27-2)14-24-20-16-5-3-4-6-17(16)22(21(20)25)9-11-23-12-10-22/h3-8,13,20-21,23-25H,9-12,14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: UIAZJNYAMHNNMH-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911617
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9743826
• LogD (pH = 7.4): -1.3629289
• Log P: 2.0130754
• 摩尔折射率: 105.8872 cm^3
• 极化性: 41.82195 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.0
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5