(1R,2S,4R)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 822457
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)C
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H26N4O2/c1-22-18(24)10-16(12-21-22)23-6-4-13(5-7-23)11-20-19(25)17-9-14-2-3-15(17)8-14/h2-3,10,12-15,17H,4-9,11H2,1H3,(H,20,25)/t14-,15+,17+/m1/s1
• InChIKey: MGMJVBNIPFDDNU-VYDXJSESSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.623378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51027364
• LogD (pH = 7.4): 0.5102757
• Log P: 0.5102757
• 摩尔折射率: 99.2082 cm^3
• 极化性: 36.618385 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4