(5S)-5-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3-[2-(1H-indol-3-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 217411
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)N1[C@H](CO)CCC1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O4/c26-13-15-4-3-10-24(15)19(27)8-7-18-20(28)25(21(29)23-18)11-9-14-12-22-17-6-2-1-5-16(14)17/h1-2,5-6,12,15,18,22,26H,3-4,7-11,13H2,(H,23,29)/t15-,18-/m0/s1
• InChIKey: SJFKNVWNDHJTTC-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3-[2-(1H-indol-3-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3-[2-(1H-indol-3-yl)ethyl]imidazolidine-2,4-dione

登记号

• PubChem SID: 164273321
• PubChem CID: 11920973

理论计算性质

• Acid pKa: 12.025668
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.51683646
• LogD (pH = 7.4): 0.51682734
• Log P: 0.5168375
• 摩尔折射率: 106.8003 cm^3
• 极化性: 42.26784 Å^3
• 极化表面积: 105.74 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