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

• ChemBase编号: 445439
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H27N3O3/c1-2-25-23(29)20-14-27(13-16-6-4-3-5-7-16)15-21(22(20)28)24(30)26-12-19-11-17-8-9-18(19)10-17/h3-9,14-15,17-19H,2,10-13H2,1H3,(H,25,29)(H,26,30)/t17-,18+,19-/m1/s1
• InChIKey: MRHSCQPDGUCOMU-CEXWTWQISA-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]-N5-ethyl-4-oxo-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]-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.973358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1641386
• LogD (pH = 7.4): 2.164139
• Log P: 2.164139
• 摩尔折射率: 117.4143 cm^3
• 极化性: 44.189766 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -6.6
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6