1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 349185
• 分子式: C30H29N5O3S2
• 平均质量: 571.71296
• 单一同位素质量: 571.17118181
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2nc(sc2)C)C)CC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C30H29N5O3S2/c1-19-31-22(17-39-19)15-33(2)28(36)21-11-13-34(14-12-21)25-10-6-9-23-27(25)30(38)35(29(23)37)16-26-32-24(18-40-26)20-7-4-3-5-8-20/h3-10,17-18,21H,11-16H2,1-2H3
• InChIKey: RSRRXIZWQUVHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindol-4-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8148534
• LogD (pH = 7.4): 3.8159595
• Log P: 3.8159738
• 摩尔折射率: 156.2893 cm^3
• 极化性: 59.780064 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -6.83
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7