N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 567420
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(N2CC(C(=O)NC)CC2)nc2c(cc3c(c2)CCC3)c(c1)C
• Canonical SMILES: CNC(=O)C1CCN(C1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C19H23N3O/c1-12-8-18(22-7-6-15(11-22)19(23)20-2)21-17-10-14-5-3-4-13(14)9-16(12)17/h8-10,15H,3-7,11H2,1-2H3,(H,20,23)
• InChIKey: OYFMXPXBYILSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.795365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1894016
• LogD (pH = 7.4): 3.4064856
• Log P: 3.5556917
• 摩尔折射率: 92.9896 cm^3
• 极化性: 36.02158 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2