1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 355391
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H37N3O5/c1-20-6-2-5-9-23(20)28(19-25(33)31(27(28)35)22-7-3-4-8-22)18-24(32)29-12-10-21(11-13-29)26(34)30-14-16-36-17-15-30/h2,5-6,9,21-22H,3-4,7-8,10-19H2,1H3
• InChIKey: MRMKSHCXDMCVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5908879
• LogD (pH = 7.4): 1.5908884
• Log P: 1.5908885
• 摩尔折射率: 134.757 cm^3
• 极化性: 52.27269 Å^3
• 极化表面积: 87.23 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: 0
• Log P: 1.07
• LOG S: -3.89
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5