N-methyl-N-[1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 655530
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CC(=O)N(C1CCN(C1)Cc1cc2cc3CCCc3cc2[nH]c1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-13(24)22(2)18-6-7-23(12-18)11-17-9-16-8-14-4-3-5-15(14)10-19(16)21-20(17)25/h8-10,18H,3-7,11-12H2,1-2H3,(H,21,25)
• InChIKey: NXYWCKBRDDQHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-methyl-N-{1-[(2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.825505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94844764
• LogD (pH = 7.4): 0.82409614
• Log P: 1.6220945
• 摩尔折射率: 100.8759 cm^3
• 极化性: 37.52729 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.41
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3