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

• ChemBase编号: 352154
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C12([C@H]([C@H](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C28H30N2O4/c1-34-24-12-5-3-10-22(24)27(33)29-25-21-9-2-4-11-23(21)28(26(25)32)13-15-30(16-14-28)18-19-7-6-8-20(31)17-19/h2-12,17,25-26,31-32H,13-16,18H2,1H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: PUJIUKDCRIWLSO-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.472914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.68515944
• LogD (pH = 7.4): 2.4428704
• Log P: 3.2441506
• 摩尔折射率: 132.0393 cm^3
• 极化性: 50.88366 Å^3
• 极化表面积: 82.03 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: 3.37
• LOG S: -4.79
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4