N-ethyl-1-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 532037
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-3-19-17(22)14-7-8-21(10-14)11-15-9-13-6-4-5-12(2)16(13)20-18(15)23/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: OPXUCUYFHCKQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.693021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6546671
• LogD (pH = 7.4): -0.016893078
• Log P: 1.4920805
• 摩尔折射率: 93.2734 cm^3
• 极化性: 34.653088 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.84
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4