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

• ChemBase编号: 560349
• 分子式: C26H32ClN3O4
• 平均质量: 486.00298
• 单一同位素质量: 485.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2oc(cc2)COC)CC1)CC1CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H32ClN3O4/c1-33-17-22-9-8-21(34-22)16-29-12-10-20(11-13-29)26(14-19-4-2-3-5-23(19)27)24(31)30(25(32)28-26)15-18-6-7-18/h2-5,8-9,18,20H,6-7,10-17H2,1H3,(H,28,32)
• InChIKey: OGCRZRTVLLLSMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.581575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0084878
• LogD (pH = 7.4): 2.777276
• Log P: 3.5270305
• 摩尔折射率: 130.4844 cm^3
• 极化性: 50.592007 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8