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

• ChemBase编号: 218952
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1ccncc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCc1ccncc1)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5O3/c28-20(25-13-15-7-10-23-11-8-15)6-5-19-21(29)27(22(30)26-19)12-9-16-14-24-18-4-2-1-3-17(16)18/h1-4,7-8,10-11,14,19,24H,5-6,9,12-13H2,(H,25,28)(H,26,30)/t19-/m0/s1
• InChIKey: UDJMCAJMRNPFQK-IBGZPJMESA-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-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164274862
• PubChem CID: 16408888

理论计算性质

• Acid pKa: 11.814367
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.91481197
• LogD (pH = 7.4): 1.022862
• Log P: 1.0244995
• 摩尔折射率: 110.8558 cm^3
• 极化性: 43.690666 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 8
• 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