2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 314463
• 分子式: C27H31N5O3S
• 平均质量: 505.63174
• 单一同位素质量: 505.21476088
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2n(c3nccs3)ccc2)CC1)CC1(O)CCCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1(O)CCCCC1)N1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C27H31N5O3S/c33-24-21-7-4-8-22(23(21)25(34)32(24)19-27(35)9-2-1-3-10-27)30-15-13-29(14-16-30)18-20-6-5-12-31(20)26-28-11-17-36-26/h4-8,11-12,17,35H,1-3,9-10,13-16,18-19H2
• InChIKey: DIEMNYJUTLJTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.15
• 极化表面积: 81.91 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 14.373137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3589754
• LogD (pH = 7.4): 3.7128773
• Log P: 3.8542354
• 摩尔折射率: 150.8105 cm^3
• 极化性: 52.763554 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6