1-{2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxamide

• ChemBase编号: 377717
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(C(=O)N)CC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C25H33N3O4/c26-23(31)19-11-13-27(14-12-19)21(29)15-25(20-9-5-2-6-10-20)16-22(30)28(24(25)32)17-18-7-3-1-4-8-18/h2,5-6,9-10,18-19H,1,3-4,7-8,11-17H2,(H2,26,31)
• InChIKey: NEHQCOIQCGXBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• 别名: 1-{[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.909492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6081966
• LogD (pH = 7.4): 1.6081967
• Log P: 1.6081967
• 摩尔折射率: 120.1797 cm^3
• 极化性: 46.846436 Å^3
• 极化表面积: 100.78 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.17
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 6