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

• ChemBase编号: 217745
• 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)NCc1ncccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H23N5O3/c28-20(25-14-16-5-3-4-11-23-16)9-8-19-21(29)27(22(30)26-19)12-10-15-13-24-18-7-2-1-6-17(15)18/h1-7,11,13,19,24H,8-10,12,14H2,(H,25,28)(H,26,30)/t19-/m0/s1
• InChIKey: CLMXHMWTCGBBRN-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-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164273655
• PubChem CID: 16407741

理论计算性质

• Acid pKa: 11.783086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0879885
• LogD (pH = 7.4): 1.1057223
• Log P: 1.1059715
• 摩尔折射率: 110.3336 cm^3
• 极化性: 43.691765 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