3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(6-methylheptan-2-yl)propanamide

• ChemBase编号: 219265
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC(CCCC(C)C)C)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)NC(CCCC(C)C)C)c[nH]2
• InChI: InChI=1S/C25H36N4O4/c1-16(2)6-5-7-17(3)27-23(30)11-10-22-24(31)29(25(32)28-22)13-12-18-15-26-21-9-8-19(33-4)14-20(18)21/h8-9,14-17,22,26H,5-7,10-13H2,1-4H3,(H,27,30)(H,28,32)/t17?,22-/m0/s1
• InChIKey: QKTWHZYYFNIPTA-UGNFMNBCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(6-methylheptan-2-yl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(6-methylheptan-2-yl)propanamide

登记号

• PubChem SID: 164275175
• PubChem CID: 16409179

理论计算性质

• Acid pKa: 11.84441
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2766569
• LogD (pH = 7.4): 3.2766426
• Log P: 3.276658
• 摩尔折射率: 126.9063 cm^3
• 极化性: 50.405907 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds