5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 513137
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2oc(cc2)C)CC1)CC1CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H30ClN3O3/c1-17-6-9-21(32-17)16-28-12-10-20(11-13-28)25(14-19-4-2-3-5-22(19)26)23(30)29(24(31)27-25)15-18-7-8-18/h2-6,9,18,20H,7-8,10-16H2,1H3,(H,27,31)
• InChIKey: BQWLXTGEGMGLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(cyclopropylmethyl)-5-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.631196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1939807
• LogD (pH = 7.4): 2.9640555
• Log P: 3.930814
• 摩尔折射率: 124.1895 cm^3
• 极化性: 47.972324 Å^3
• 极化表面积: 65.79 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: 4.59
• LOG S: -5.47
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7