7-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 560302
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cc2cc3OCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C18H22N2O5/c1-10(2)25-17-8-20(7-14(17)21)6-12-3-11-4-15-16(24-9-23-15)5-13(11)19-18(12)22/h3-5,10,14,17,21H,6-9H2,1-2H3,(H,19,22)/t14-,17-/m0/s1
• InChIKey: PQANINBNTUDMLG-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.365275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3023902
• LogD (pH = 7.4): 0.4401258
• Log P: 1.0282164
• 摩尔折射率: 92.7793 cm^3
• 极化性: 35.49735 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 4