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

• ChemBase编号: 700231
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc(c(cc1)OC)O)C)O)CCNCC2
• Canonical SMILES: COc1ccc(cc1O)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H28N2O3/c1-24(14-15-7-8-19(27-2)18(25)13-15)20-16-5-3-4-6-17(16)22(21(20)26)9-11-23-12-10-22/h3-8,13,20-21,23,25-26H,9-12,14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: VJTLSFNLUVMPSS-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.095046
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.505667
• LogD (pH = 7.4): -0.78448737
• Log P: 1.7088829
• 摩尔折射率: 106.6996 cm^3
• 极化性: 41.74924 Å^3
• 极化表面积: 64.96 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: 3
• Log P: 1.86
• LOG S: -2.47
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4