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

• ChemBase编号: 217579
• 分子式: C23H32N4O5S
• 平均质量: 476.58898
• 单一同位素质量: 476.20934114
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCCN(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCCN(C)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C23H32N4O5S/c1-5-27-13-16(21(28)15-11-19-20(12-18(15)27)32-14-31-19)22(29)25-17(7-10-33-4)23(30)24-8-6-9-26(2)3/h11-13,17H,5-10,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m0/s1
• InChIKey: BVZOAGRUKKDNTI-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273489
• PubChem CID: 16407578

理论计算性质

• Acid pKa: 12.179454
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3604465
• LogD (pH = 7.4): -0.9292322
• Log P: 0.9633939
• 摩尔折射率: 129.8328 cm^3
• 极化性: 49.519783 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 11
• 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