(1S,4S)-3,3-dimethyl-2-methylidene-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 567973
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C([C@@]12CC[C@@H](C1)C(C2=C)(C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H22N4OS/c1-10-14(2,3)11-4-5-15(10,8-11)13(20)16-6-7-21-12-9-17-19-18-12/h9,11H,1,4-8H2,2-3H3,(H,16,20)(H,17,18,19)/t11-,15-/m0/s1
• InChIKey: PEMDAZJUBLHAGN-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-3,3-dimethyl-2-methylidene-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-3,3-dimethyl-2-methylidene-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-3,3-dimethyl-2-methylene-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9472741
• LogD (pH = 7.4): 1.7313652
• Log P: 1.95092
• 摩尔折射率: 84.9098 cm^3
• 极化性: 32.774956 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.63
• LOG S: -3.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5