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

• ChemBase编号: 637647
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H20N2O4/c1-21-9-13-3-2-4-19(13)8-12-5-11-6-15-16(23-10-22-15)7-14(11)18-17(12)20/h5-7,13H,2-4,8-10H2,1H3,(H,18,20)/t13-/m0/s1
• InChIKey: YBLRIKZFFLBJDM-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5144025
• LogD (pH = 7.4): 0.20935535
• Log P: 1.4624907
• 摩尔折射率: 87.1594 cm^3
• 极化性: 33.013943 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.38
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 4