(1R,2R,4R)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 660872
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C15H21N3O/c1-17(6-5-12-9-16-18(2)10-12)15(19)14-8-11-3-4-13(14)7-11/h3-4,9-11,13-14H,5-8H2,1-2H3/t11-,13+,14-/m1/s1
• InChIKey: KOXOQNGORGBUOW-KWCYVHTRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2752798
• LogD (pH = 7.4): 1.2753811
• Log P: 1.2753824
• 摩尔折射率: 87.5431 cm^3
• 极化性: 28.66085 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4