1-benzyl-N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 443392
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H27N3O3/c1-2-10-26-24(30)21-15-28(14-17-6-4-3-5-7-17)16-22(23(21)29)25(31)27-13-20-12-18-8-9-19(20)11-18/h2-9,15-16,18-20H,1,10-14H2,(H,26,30)(H,27,31)/t18-,19+,20-/m1/s1
• InChIKey: BMPAMNIFIVRVFV-HSALFYBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-benzyl-N'-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.886913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5385804
• LogD (pH = 7.4): 2.538581
• Log P: 2.538581
• 摩尔折射率: 121.8284 cm^3
• 极化性: 45.789047 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 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: -6.96
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8