methyl (2S,4R)-4-hydroxy-1-({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 509993
• 分子式: C17H18N2O6
• 平均质量: 346.33462
• 单一同位素质量: 346.11648631
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc2cc3OCOc3cc2[nH]c1=O)O
• InChI: InChI=1S/C17H18N2O6/c1-23-17(22)13-4-11(20)7-19(13)6-10-2-9-3-14-15(25-8-24-14)5-12(9)18-16(10)21/h2-3,5,11,13,20H,4,6-8H2,1H3,(H,18,21)/t11-,13+/m1/s1
• InChIKey: DMUBJNKLOAYAJS-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-({6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-hydroxy-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.545823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48342323
• LogD (pH = 7.4): 0.12076665
• Log P: 0.13783517
• 摩尔折射率: 88.3626 cm^3
• 极化性: 33.78762 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.76
• 极化表面积: 101.09 Å^2
• 可自由旋转的化学键: 4