(1R,3S,4S)-3-hydroxy-4,7,7-trimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 744906
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C([C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H24N4O2S/c1-13(2)14(3)4-5-15(13,8-10(14)20)11(21)16-6-7-22-12-17-9-18-19-12/h9-10,20H,4-8H2,1-3H3,(H,16,21)(H,17,18,19)/t10-,14+,15-/m0/s1
• InChIKey: MDWQHUBGSGLVBD-VQISRLSMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4S)-3-hydroxy-4,7,7-trimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1R,3S,4S)-3-hydroxy-4,7,7-trimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1R*,3S*,4S*)-3-hydroxy-4,7,7-trimethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3648732
• LogD (pH = 7.4): 1.0831203
• Log P: 1.370098
• 摩尔折射率: 87.6114 cm^3
• 极化性: 33.670837 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.43
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5