3-(but-2-yn-1-yl)-5-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 852128
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@H]2NC(=O)SC2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)[C@@H]1CSC(=O)N1
• InChI: InChI=1S/C25H30N4O4S/c1-2-3-14-29-22(31)25(27-23(29)32,13-7-10-18-8-5-4-6-9-18)19-11-15-28(16-12-19)21(30)20-17-34-24(33)26-20/h4-6,8-9,19-20H,7,10-17H2,1H3,(H,26,33)(H,27,32)/t20-,25?/m0/s1
• InChIKey: IWGVBBDOUJCMED-JINQPTGOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(1-{[(4R)-2-oxo-1,3-thiazolidin-4-yl]carbonyl}-4-piperidinyl)-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.294344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7918384
• LogD (pH = 7.4): 2.7917852
• Log P: 2.7918391
• 摩尔折射率: 130.546 cm^3
• 极化性: 49.94071 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 2.57
• LOG S: -5.21
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 8