1-(3-methoxypropyl)-3-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 365348
• 分子式: C26H35N3O6
• 平均质量: 485.5726
• 单一同位素质量: 485.25258586
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(C(=O)N2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H35N3O6/c1-34-14-6-11-29-23(31)18-26(25(29)33,21-8-3-2-4-9-21)17-22(30)28-10-5-7-20(19-28)24(32)27-12-15-35-16-13-27/h2-4,8-9,20H,5-7,10-19H2,1H3
• InChIKey: MXMRHROCXOQOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(3-methoxypropyl)-3-{2-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607107
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10834356
• LogD (pH = 7.4): -0.10834313
• Log P: -0.108343124
• 摩尔折射率: 129.0575 cm^3
• 极化性: 50.116566 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.37
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7