N-[(2R,3R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 314772
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: C12([C@H]([C@H](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(Cc1c(O)cccc1OC)CC2
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1c(O)cccc1OC
• InChI: InChI=1S/C29H32N2O5/c1-35-24-12-6-4-9-20(24)28(34)30-26-19-8-3-5-10-22(19)29(27(26)33)14-16-31(17-15-29)18-21-23(32)11-7-13-25(21)36-2/h3-13,26-27,32-33H,14-18H2,1-2H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: NAEKKNBYVIPNSH-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-1'-(2-hydroxy-6-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.230251
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.16347834
• LogD (pH = 7.4): 1.7372608
• Log P: 2.453115
• 摩尔折射率: 138.5025 cm^3
• 极化性: 53.401096 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.42
• LOG S: -4.7
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 4