methyl (2S)-2-[methyl({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propanoate

• ChemBase编号: 612647
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN([C@H](C(=O)OC)C)C
• Canonical SMILES: CN([C@H](C(=O)OC)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C16H18N2O5/c1-9(16(20)21-3)18(2)7-11-4-10-5-13-14(23-8-22-13)6-12(10)17-15(11)19/h4-6,9H,7-8H2,1-3H3,(H,17,19)/t9-/m0/s1
• InChIKey: WOOLEIXOZTYPSJ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[methyl({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propanoate
• IUPAC传统名: methyl (2S)-2-[methyl({6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propanoate
• 别名: methyl N-methyl-N-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-L-alaninate

理论计算性质

JChem

• Acid pKa: 13.570007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3585601
• LogD (pH = 7.4): 1.2020605
• Log P: 1.2365433
• 摩尔折射率: 84.2523 cm^3
• 极化性: 32.007473 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 80.86 Å^2
• 可自由旋转的化学键: 5