(5R)-5-methyl-3-{6-[(4S)-4-methyl-4-{4-[(5-methylhexyl)oxy]phenyl}-2,5-dioxoimidazolidin-1-yl]hexyl}-5-{4-[(5-methylhexyl)oxy]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 183074
• 分子式: C40H58N4O6
• 平均质量: 690.91172
• 单一同位素质量: 690.4356356
• SMILES: N1(C(=O)N[C@](C1=O)(c1ccc(cc1)OCCCCC(C)C)C)CCCCCCN1C(=O)N[C@@](C1=O)(c1ccc(cc1)OCCCCC(C)C)C
• Canonical SMILES: CC(CCCCOc1ccc(cc1)[C@]1(C)NC(=O)N(C1=O)CCCCCCN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)OCCCCC(C)C)C
• InChI: InChI=1S/C40H58N4O6/c1-29(2)15-9-13-27-49-33-21-17-31(18-22-33)39(5)35(45)43(37(47)41-39)25-11-7-8-12-26-44-36(46)40(6,42-38(44)48)32-19-23-34(24-20-32)50-28-14-10-16-30(3)4/h17-24,29-30H,7-16,25-28H2,1-6H3,(H,41,47)(H,42,48)/t39-,40+
• InChIKey: BWMQRLNEZHRGFT-LQDDJWCHSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-methyl-3-{6-[(4S)-4-methyl-4-{4-[(5-methylhexyl)oxy]phenyl}-2,5-dioxoimidazolidin-1-yl]hexyl}-5-{4-[(5-methylhexyl)oxy]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: (5R)-5-methyl-3-{6-[(4S)-4-methyl-4-{4-[(5-methylhexyl)oxy]phenyl}-2,5-dioxoimidazolidin-1-yl]hexyl}-5-{4-[(5-methylhexyl)oxy]phenyl}imidazolidine-2,4-dione

登记号

• PubChem SID: 164238984
• PubChem CID: 16395610

理论计算性质

• Acid pKa: 10.791635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 8.265003
• LogD (pH = 7.4): 8.264831
• Log P: 8.265005
• 摩尔折射率: 194.9458 cm^3
• 极化性: 76.20947 Å^3
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds