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

• ChemBase编号: 535840
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(n(ccn1)C)SCCNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCCSc1nccn1C
• InChI: InChI=1S/C14H19N3OS/c1-17-6-4-16-14(17)19-7-5-15-13(18)12-9-10-2-3-11(12)8-10/h2-4,6,10-12H,5,7-9H2,1H3,(H,15,18)/t10-,11+,12-/m1/s1
• InChIKey: MQOCUBCLUMDWPX-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4942045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3927797
• LogD (pH = 7.4): 1.5675341
• Log P: 1.5704205
• 摩尔折射率: 78.7513 cm^3
• 极化性: 29.896923 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.15
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5