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

• ChemBase编号: 383985
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2)C(C)C)C)C
• InChI: InChI=1S/C23H33N3O3/c1-14(2)11-25(5)23(29)20-13-26(15(3)4)12-19(21(20)27)22(28)24-10-18-9-16-6-7-17(18)8-16/h6-7,12-18H,8-11H2,1-5H3,(H,24,28)/t16-,17+,18-/m1/s1
• InChIKey: OJLUQWYFSADQEW-FGTMMUONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3242192
• LogD (pH = 7.4): 2.3242202
• Log P: 2.3242202
• 摩尔折射率: 115.8614 cm^3
• 极化性: 43.808426 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.24
• LOG S: -5.65
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5