(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-methylbutanamide

• ChemBase编号: 217766
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCC1N(CCC1)CC)C(C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@H](C(C)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C25H34N4O5/c1-5-28-9-7-8-16(28)12-26-25(32)22(15(3)4)27-24(31)18-13-29(6-2)19-11-21-20(33-14-34-21)10-17(19)23(18)30/h10-11,13,15-16,22H,5-9,12,14H2,1-4H3,(H,26,32)(H,27,31)/t16?,22-/m0/s1
• InChIKey: BOWHEKQBQVVVER-XLDIYJRPSA-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-methylbutanamide
• 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-methylbutanamide

登记号

• PubChem SID: 164273676
• PubChem CID: 16407762

理论计算性质

• Acid pKa: 12.186615
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.46997067
• LogD (pH = 7.4): 1.2897176
• Log P: 1.9618735
• 摩尔折射率: 128.8341 cm^3
• 极化性: 49.40581 Å^3
• 极化表面积: 100.21 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