3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 771134
• 分子式: C28H25N3O3S
• 平均质量: 483.5814
• 单一同位素质量: 483.16166268
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C28H25N3O3S/c32-25(30-13-12-22-21-10-4-5-11-23(21)29-24(22)18-30)15-28(19-7-2-1-3-8-19)16-26(33)31(27(28)34)17-20-9-6-14-35-20/h1-11,14,29H,12-13,15-18H2
• InChIKey: CDZYKZYMEHSETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)ethyl]-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.368514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6482246
• LogD (pH = 7.4): 3.6482246
• Log P: 3.6482246
• 摩尔折射率: 134.6193 cm^3
• 极化性: 52.80639 Å^3
• 极化表面积: 73.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -7.21
• 极化表面积: 73.48 Å^2