5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 315632
• 分子式: C27H40N4O3
• 平均质量: 468.6315
• 单一同位素质量: 468.31004116
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(CC)CC)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCN1CCCC1)Cc1ccccc1)CC
• InChI: InChI=1S/C27H40N4O3/c1-3-22(4-2)24(32)30-16-12-23(13-17-30)27(20-21-10-6-5-7-11-21)25(33)31(26(34)28-27)19-18-29-14-8-9-15-29/h5-7,10-11,22-23H,3-4,8-9,12-20H2,1-2H3,(H,28,34)
• InChIKey: YPNFSQVDFAWCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(2-ethylbutanoyl)-4-piperidinyl]-3-[2-(1-pyrrolidinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.754425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.548333
• LogD (pH = 7.4): 2.312564
• Log P: 3.3459067
• 摩尔折射率: 133.5242 cm^3
• 极化性: 51.967926 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.89
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7