3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 629664
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ncccn2)CCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H27N5O3S/c32-22(29-12-6-13-30(15-14-29)25-27-10-5-11-28-25)17-26(20-7-2-1-3-8-20)18-23(33)31(24(26)34)19-21-9-4-16-35-21/h1-5,7-11,16H,6,12-15,17-19H2
• InChIKey: RBAZURFBXURWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.416392
• LogD (pH = 7.4): 2.4185476
• Log P: 2.418575
• 摩尔折射率: 133.7574 cm^3
• 极化性: 50.67805 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -5.51
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6