3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 361457
• 分子式: C27H38N4O5
• 平均质量: 498.61442
• 单一同位素质量: 498.28422034
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(C2(C(=O)N(C(=O)N2)CCC2N(CCC2)C)CCC)CC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H38N4O5/c1-3-12-27(25(34)31(26(35)28-27)16-11-19-6-5-13-29(19)2)18-9-14-30(15-10-18)24(33)20-17-36-22-8-4-7-21(32)23(20)22/h17-19H,3-16H2,1-2H3,(H,28,35)
• InChIKey: FJWVYVGJJMGUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• 别名: 3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-piperidinyl}-5-propyl-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.95

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.032893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4825897
• LogD (pH = 7.4): 0.11815026
• Log P: 1.7101313
• 摩尔折射率: 135.6465 cm^3
• 极化性: 51.69136 Å^3
• 极化表面积: 103.17 Å^2