N-methyl-N-[1-({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 658351
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CC(=O)N(C1CCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C18H21N3O4/c1-11(22)20(2)14-3-4-21(9-14)8-13-5-12-6-16-17(25-10-24-16)7-15(12)19-18(13)23/h5-7,14H,3-4,8-10H2,1-2H3,(H,19,23)
• InChIKey: FPVSQPBWTVYMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.570106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.142275
• LogD (pH = 7.4): -0.3905772
• Log P: 0.2376424
• 摩尔折射率: 93.7616 cm^3
• 极化性: 35.384758 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 3