1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 701702
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(N2CCC(=O)NCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H38N4O4/c1-20-6-2-5-9-23(20)28(19-26(35)32(27(28)36)22-7-3-4-8-22)18-25(34)31-14-10-21(11-15-31)30-16-12-24(33)29-13-17-30/h2,5-6,9,21-22H,3-4,7-8,10-19H2,1H3,(H,29,33)
• InChIKey: JCBUQQXLMVYYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.524561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0023224
• LogD (pH = 7.4): -0.32582572
• Log P: 1.0828794
• 摩尔折射率: 136.67 cm^3
• 极化性: 53.089756 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.47
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5