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

• ChemBase编号: 217707
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCC1N(CCC1)CC)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCC1CCCN1CC)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C
• InChI: InChI=1S/C26H36N4O5/c1-5-16(4)23(26(33)27-13-17-9-8-10-29(17)6-2)28-25(32)19-14-30(7-3)20-12-22-21(34-15-35-22)11-18(20)24(19)31/h11-12,14,16-17,23H,5-10,13,15H2,1-4H3,(H,27,33)(H,28,32)/t16?,17?,23-/m0/s1
• InChIKey: XLTBXLQAKGJNBH-OCJFHSIUSA-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-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpentanamide
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpentanamide

登记号

• PubChem SID: 164273617
• PubChem CID: 16407704

理论计算性质

• Acid pKa: 12.222176
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.025402142
• LogD (pH = 7.4): 1.7342869
• Log P: 2.4064422
• 摩尔折射率: 133.4351 cm^3
• 极化性: 51.24182 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 9
• 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