5-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 778299
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2oc(cc2)COC)CC1)Cc1ncccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)Cc1ccccn1
• InChI: InChI=1S/C26H34N4O5/c1-18(2)9-12-26(24(32)30(25(33)28-26)16-20-6-4-5-13-27-20)19-10-14-29(15-11-19)23(31)22-8-7-21(35-22)17-34-3/h4-8,13,18-19H,9-12,14-17H2,1-3H3,(H,28,33)
• InChIKey: CROXAFYMHRZRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.951268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1125433
• LogD (pH = 7.4): 2.129289
• Log P: 2.1296294
• 摩尔折射率: 129.6558 cm^3
• 极化性: 49.893604 Å^3
• 极化表面积: 104.98 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.1
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 7