2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 720041
• 分子式: C29H29N3O6
• 平均质量: 515.55706
• 单一同位素质量: 515.20563566
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)[C@H](c2ccccc2)O)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C29H29N3O6/c1-37-23-13-6-10-20(26(23)38-2)18-32-27(34)21-11-7-12-22(24(21)28(32)35)30-14-16-31(17-15-30)29(36)25(33)19-8-4-3-5-9-19/h3-13,25,33H,14-18H2,1-2H3/t25-/m0/s1
• InChIKey: OOHDRANNKLBDKQ-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-{4-[(2S)-2-hydroxy-2-phenylacetyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 12.450877
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6274679
• LogD (pH = 7.4): 2.627465
• Log P: 2.6274688
• 摩尔折射率: 142.5605 cm^3
• 极化性: 53.50582 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.72
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 5