(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

• ChemBase编号: 216886
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C28H30N4O5/c1-4-32-14-20(26(33)19-11-23-24(12-22(19)32)37-15-36-23)27(34)31-25(16(2)3)28(35)29-10-9-17-13-30-21-8-6-5-7-18(17)21/h5-8,11-14,16,25,30H,4,9-10,15H2,1-3H3,(H,29,35)(H,31,34)/t25-/m0/s1
• InChIKey: MJPSZPAYNTUNOY-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

登记号

• PubChem SID: 164272796
• PubChem CID: 16407059

理论计算性质

• Acid pKa: 12.172188
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.2327514
• LogD (pH = 7.4): 3.2327464
• Log P: 3.2327528
• 摩尔折射率: 139.3093 cm^3
• 极化性: 54.160755 Å^3
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds