5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 342986
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/C(C)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C22H35N3O4/c1-4-11-22(17-9-12-24(13-10-17)19(26)8-7-16(2)3)20(27)25(21(28)23-22)15-18-6-5-14-29-18/h7-8,16-18H,4-6,9-15H2,1-3H3,(H,23,28)/b8-7+
• InChIKey: UUZWGTIZMRPOIB-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.505376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.392673
• LogD (pH = 7.4): 2.392641
• Log P: 2.392675
• 摩尔折射率: 111.7922 cm^3
• 极化性: 43.167694 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4