2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 447408
• 分子式: C28H28N4O3S
• 平均质量: 500.61192
• 单一同位素质量: 500.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCC2)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C28H28N4O3S/c33-26(30-13-4-5-14-30)20-10-7-15-31(16-20)23-12-6-11-21-25(23)28(35)32(27(21)34)17-24-29-22(18-36-24)19-8-2-1-3-9-19/h1-3,6,8-9,11-12,18,20H,4-5,7,10,13-17H2
• InChIKey: PSGJWQKPSBEQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.78982
• LogD (pH = 7.4): 3.7898753
• Log P: 3.789876
• 摩尔折射率: 139.9368 cm^3
• 极化性: 53.593147 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.09
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5