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

• ChemBase编号: 378035
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1c(OC)cccc1)C)O)CCNCC2
• Canonical SMILES: COc1ccccc1CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H28N2O2/c1-24(15-16-7-3-6-10-19(16)26-2)20-17-8-4-5-9-18(17)22(21(20)25)11-13-23-14-12-22/h3-10,20-21,23,25H,11-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: BBUHGHHCYPPQJJ-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.138006
• LogD (pH = 7.4): -0.43857357
• Log P: 2.5537946
• 摩尔折射率: 104.7187 cm^3
• 极化性: 41.16219 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.98
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4