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

• ChemBase编号: 425874
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(CC1)C/C=C/c1occc1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(Cc1ccccc1Cl)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C26H30ClN3O3/c27-23-8-2-1-5-20(23)17-26(24(31)30(25(32)28-26)18-19-9-10-19)21-11-14-29(15-12-21)13-3-6-22-7-4-16-33-22/h1-8,16,19,21H,9-15,17-18H2,(H,28,32)/b6-3+
• InChIKey: IVXZTMHUCBVBNY-ZZXKWVIFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.747714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0789764
• LogD (pH = 7.4): 3.8059509
• Log P: 4.3411684
• 摩尔折射率: 129.3584 cm^3
• 极化性: 49.71843 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.69
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8