N3-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 520246
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H32N4O3/c1-2-13-27-25(32)22-17-30(21-10-6-7-11-21)18-23(24(22)31)26(33)28-20-12-14-29(16-20)15-19-8-4-3-5-9-19/h2-5,8-9,17-18,20-21H,1,6-7,10-16H2,(H,27,32)(H,28,33)
• InChIKey: MDUJLSJTYHUIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-(1-benzyl-3-pyrrolidinyl)-1-cyclopentyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37721878
• LogD (pH = 7.4): 2.0436
• Log P: 2.4420238
• 摩尔折射率: 129.2717 cm^3
• 极化性: 49.39938 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.904602

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.81
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8