5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 785911
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2=CCCC2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C24H38N4O3/c1-3-13-24(19-10-15-27(16-11-19)21(29)18-7-4-5-8-18)22(30)28(23(31)25-24)17-12-20-9-6-14-26(20)2/h7,19-20H,3-6,8-17H2,1-2H3,(H,25,31)
• InChIKey: LJYGHHULSKRWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.82925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0296719
• LogD (pH = 7.4): 0.57117754
• Log P: 2.1630602
• 摩尔折射率: 121.6395 cm^3
• 极化性: 46.93786 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.45
• LOG S: -4.53
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5