N-[(2R,3R)-2-hydroxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 405276
• 分子式: C29H32N2O3
• 平均质量: 456.57598
• 单一同位素质量: 456.24129289
• SMILES: C12([C@H]([C@H](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C29H32N2O3/c1-20-8-7-9-21(18-20)19-31-16-14-29(15-17-31)24-12-5-3-10-22(24)26(27(29)32)30-28(33)23-11-4-6-13-25(23)34-2/h3-13,18,26-27,32H,14-17,19H2,1-2H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: RVMUQOFNHKMCJK-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-1'-(3-methylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.718976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0662758
• LogD (pH = 7.4): 2.6179821
• Log P: 4.307657
• 摩尔折射率: 135.0996 cm^3
• 极化性: 52.056305 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -5.58
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4