3-(oxolan-2-ylmethyl)-5-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 442805
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C27H36N4O5/c1-2-13-27(25(34)31(26(35)28-27)18-22-5-4-17-36-22)20-11-15-29(16-12-20)24(33)19-7-9-21(10-8-19)30-14-3-6-23(30)32/h7-10,20,22H,2-6,11-18H2,1H3,(H,28,35)
• InChIKey: ZRPHMECSDKNLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.368171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7011122
• LogD (pH = 7.4): 1.7010667
• Log P: 1.7011129
• 摩尔折射率: 133.8661 cm^3
• 极化性: 51.43899 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.31
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5