(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 226496
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](N1Cc3c(C1=O)cccc3)CC(C)C)c[nH]2
• InChI: InChI=1S/C25H29N3O3/c1-16(2)12-23(28-15-18-6-4-5-7-20(18)25(28)30)24(29)26-11-10-17-14-27-22-9-8-19(31-3)13-21(17)22/h4-9,13-14,16,23,27H,10-12,15H2,1-3H3,(H,26,29)/t23-/m0/s1
• InChIKey: WGOJSLIWWSPMRS-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide

登记号

• PubChem SID: 164282406
• PubChem CID: 71753661

理论计算性质

• Acid pKa: 14.984707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6942816
• LogD (pH = 7.4): 3.6942818
• Log P: 3.6942818
• 摩尔折射率: 121.3727 cm^3
• 极化性: 47.525944 Å^3
• 极化表面积: 74.43 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