5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 855915
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)/C=C/c2sccc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C26H32N4O3S/c1-19(2)10-13-26(24(32)30(25(33)28-26)18-21-6-3-4-14-27-21)20-11-15-29(16-12-20)23(31)9-8-22-7-5-17-34-22/h3-9,14,17,19-20H,10-13,15-16,18H2,1-2H3,(H,28,33)/b9-8+
• InChIKey: VBHBRUGCVKJBSB-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-3-(2-pyridinylmethyl)-5-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.375972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.674658
• LogD (pH = 7.4): 3.6914787
• Log P: 3.6917439
• 摩尔折射率: 132.4559 cm^3
• 极化性: 50.99682 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -7.08
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7