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

• ChemBase编号: 819144
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(cc([nH]2)C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1[nH]c(cc1C)C)c1cccnc1
• InChI: InChI=1S/C26H29N5O3S/c1-17-15-18(2)28-22(17)23(32)30-11-7-19(8-12-30)26(20-5-3-10-27-16-20)24(33)31(25(34)29-26)13-9-21-6-4-14-35-21/h3-6,10,14-16,19,28H,7-9,11-13H2,1-2H3,(H,29,34)
• InChIKey: JAHSCKKIZCEOOR-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-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.724617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7182653
• LogD (pH = 7.4): 2.7745438
• Log P: 2.7755299
• 摩尔折射率: 134.5144 cm^3
• 极化性: 50.751835 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -7.48
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6