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

• ChemBase编号: 217808
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1CCCCCCC1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NC1CCCCCCC1)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H32N4O3/c29-22(26-18-8-4-2-1-3-5-9-18)13-12-21-23(30)28(24(31)27-21)15-14-17-16-25-20-11-7-6-10-19(17)20/h6-7,10-11,16,18,21,25H,1-5,8-9,12-15H2,(H,26,29)(H,27,31)/t21-/m0/s1
• InChIKey: YBHLCTIGKISCTI-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273718
• PubChem CID: 16407803

理论计算性质

• Acid pKa: 12.138741
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2061048
• LogD (pH = 7.4): 3.2060988
• Log P: 3.2061067
• 摩尔折射率: 118.6163 cm^3
• 极化性: 47.159313 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