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

• ChemBase编号: 629495
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: n1c(csc1CCC)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CCCc1nc(cs1)CNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H20N2OS/c1-2-3-14-17-12(9-19-14)8-16-15(18)13-7-10-4-5-11(13)6-10/h4-5,9-11,13H,2-3,6-8H2,1H3,(H,16,18)/t10-,11+,13-/m1/s1
• InChIKey: KRJPSESNCOCZJI-NTZNESFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3428817
• LogD (pH = 7.4): 2.3436096
• Log P: 2.3436189
• 摩尔折射率: 77.3428 cm^3
• 极化性: 29.631014 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.17
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5