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

• ChemBase编号: 218552
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1C(C)CCCC1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NC1CCCCC1C)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H30N4O3/c1-15-6-2-4-8-18(15)25-21(28)11-10-20-22(29)27(23(30)26-20)13-12-16-14-24-19-9-5-3-7-17(16)19/h3,5,7,9,14-15,18,20,24H,2,4,6,8,10-13H2,1H3,(H,25,28)(H,26,30)/t15?,18?,20-/m0/s1
• InChIKey: JCHMEGONFIBRDV-UPQHMETBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274462
• PubChem CID: 16408509

理论计算性质

• Acid pKa: 12.183427
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6819384
• LogD (pH = 7.4): 2.681935
• Log P: 2.6819422
• 摩尔折射率: 113.8859 cm^3
• 极化性: 45.31775 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 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