5-chloro-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 734966
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1CN(C/C(=C/CC)/C)CC1
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1c[nH]c(=O)c(c1)Cl)\C
• InChI: InChI=1S/C17H24ClN3O2/c1-3-4-12(2)10-21-6-5-13(11-21)8-19-16(22)14-7-15(18)17(23)20-9-14/h4,7,9,13H,3,5-6,8,10-11H2,1-2H3,(H,19,22)(H,20,23)/b12-4+
• InChIKey: MPXLFQORXOOISN-UUILKARUSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.524561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8630272
• LogD (pH = 7.4): -0.36933106
• Log P: 0.8536615
• 摩尔折射率: 94.8432 cm^3
• 极化性: 35.653732 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.18
• LOG S: -2.67
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6