5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 661630
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cc([nH]2)C)C)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C25H33N5O3/c1-4-11-25(23(32)30(24(33)28-25)15-10-20-7-5-6-12-26-20)19-8-13-29(14-9-19)22(31)21-17(2)16-18(3)27-21/h5-7,12,16,19,27H,4,8-11,13-15H2,1-3H3,(H,28,33)
• InChIKey: URESCIHHABJDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.390409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4479673
• LogD (pH = 7.4): 2.49127
• Log P: 2.4918978
• 摩尔折射率: 126.1973 cm^3
• 极化性: 48.01517 Å^3
• 极化表面积: 98.4 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: 1.97
• LOG S: -6.89
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5