3-(2-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 433006
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(CC(=O)N2CC=CC2)COCC1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CC=CC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H20N4O5/c20-12(17-3-1-2-4-17)7-11-10-24-6-5-18(11)14(22)9-19-13(21)8-16-15(19)23/h1-2,11H,3-10H2,(H,16,23)
• InChIKey: RAVJUYFEHKNQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.801467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.555789
• LogD (pH = 7.4): -2.5558057
• Log P: -2.5557888
• 摩尔折射率: 83.1369 cm^3
• 极化性: 31.648333 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.49
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4