1-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 357956
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC1CN(C/C(=C/CC)/C)CC1
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1cccn(c1=O)C)\C
• InChI: InChI=1S/C18H27N3O2/c1-4-6-14(2)12-21-10-8-15(13-21)11-19-17(22)16-7-5-9-20(3)18(16)23/h5-7,9,15H,4,8,10-13H2,1-3H3,(H,19,22)/b14-6+
• InChIKey: FAVYNVKITFEXLH-MKMNVTDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.633257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1547232
• LogD (pH = 7.4): -0.66592
• Log P: 1.1347241
• 摩尔折射率: 95.0237 cm^3
• 极化性: 35.642887 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.66
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6