(1R,2R,4R)-N-[(dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 536775
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: n1c(sc(c1C)C)CNC(=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)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H18N2OS/c1-8-9(2)18-13(16-8)7-15-14(17)12-6-10-3-4-11(12)5-10/h3-4,10-12H,5-7H2,1-2H3,(H,15,17)/t10-,11+,12-/m1/s1
• InChIKey: LISAOIIOSGPTGW-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.626891
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8437743
• LogD (pH = 7.4): 1.8443675
• Log P: 1.8443753
• 摩尔折射率: 73.1712 cm^3
• 极化性: 27.714474 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.92
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3