3-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 842325
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)CNC1=O)CC1CC1
• InChI: InChI=1S/C15H23N3O4/c19-10-15(6-11-2-3-11)4-1-5-17(9-15)13(21)8-18-12(20)7-16-14(18)22/h11,19H,1-10H2,(H,16,22)
• InChIKey: UGEYHTMQBDNOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.089397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0831525
• LogD (pH = 7.4): -1.0831612
• Log P: -1.0831524
• 摩尔折射率: 78.3778 cm^3
• 极化性: 30.525072 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.42
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5