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

• ChemBase编号: 219505
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1CCCCCCC1)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)NC1CCCCCCC1)c[nH]2
• InChI: InChI=1S/C25H34N4O4/c1-33-19-9-10-21-20(15-19)17(16-26-21)13-14-29-24(31)22(28-25(29)32)11-12-23(30)27-18-7-5-3-2-4-6-8-18/h9-10,15-16,18,22,26H,2-8,11-14H2,1H3,(H,27,30)(H,28,32)/t22-/m0/s1
• InChIKey: KETAYQZYBHIXRK-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275415
• PubChem CID: 16409407

理论计算性质

• Acid pKa: 11.885895
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0484333
• LogD (pH = 7.4): 3.0484214
• Log P: 3.0484354
• 摩尔折射率: 125.0795 cm^3
• 极化性: 49.67913 Å^3
• 极化表面积: 103.53 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