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

• ChemBase编号: 662084
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H29N3O3/c1-13(2)6-7-24-11-17(20(26)22-3)19(25)18(12-24)21(27)23-10-16-9-14-4-5-15(16)8-14/h4-5,11-16H,6-10H2,1-3H3,(H,22,26)(H,23,27)/t14-,15+,16-/m1/s1
• InChIKey: DJNWMLOZPUBDOQ-OWCLPIDISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6937757
• LogD (pH = 7.4): 1.693776
• Log P: 1.693776
• 摩尔折射率: 106.4753 cm^3
• 极化性: 40.130047 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: 1.23
• LOG S: -6.04
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6