2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 839683
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: n1c(scc1C)CN(C(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2)C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H20N2OS/c1-10-9-19-14(16-10)8-17(2)15(18)7-13-6-11-3-4-12(13)5-11/h3-4,9,11-13H,5-8H2,1-2H3/t11-,12+,13+/m1/s1
• InChIKey: JONGUPGTPQEFKC-AGIUHOORSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6106452
• LogD (pH = 7.4): 1.6107901
• Log P: 1.610792
• 摩尔折射率: 77.5867 cm^3
• 极化性: 29.63108 Å^3
• 极化表面积: 33.2 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: 2.8
• LOG S: -3.61
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4