3-(furan-2-ylmethyl)-5-{1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 355968
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c([nH]c3c2cccc3)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H32N4O4/c1-3-12-27(25(33)31(26(34)29-27)17-20-7-6-15-35-20)19-10-13-30(14-11-19)24(32)16-22-18(2)28-23-9-5-4-8-21(22)23/h4-9,15,19,28H,3,10-14,16-17H2,1-2H3,(H,29,34)
• InChIKey: JPYHEURLKHKNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-5-{1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(furan-2-ylmethyl)-5-{1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• 别名: 3-(2-furylmethyl)-5-{1-[(2-methyl-1H-indol-3-yl)acetyl]-4-piperidinyl}-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.164709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.016952
• LogD (pH = 7.4): 3.016879
• Log P: 3.016953
• 摩尔折射率: 132.0283 cm^3
• 极化性: 51.696667 Å^3
• 极化表面积: 98.65 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: 2
• Log P: 4.81
• LOG S: -6.17
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5