(1R,2S)-N1-(prop-2-en-1-yl)-N2-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 487279
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: n1[nH]c(cn1)SCCNC(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H23N5O2S/c1-2-7-16-14(21)11-5-3-4-6-12(11)15(22)17-8-9-23-13-10-18-20-19-13/h2,10-12H,1,3-9H2,(H,16,21)(H,17,22)(H,18,19,20)/t11-,12+/m1/s1
• InChIKey: RBSYODWHCGVXSN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-(prop-2-en-1-yl)-N2-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-(prop-2-en-1-yl)-N2-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-allyl-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8568254
• LogD (pH = 7.4): 0.6409147
• Log P: 0.86046946
• 摩尔折射率: 91.0351 cm^3
• 极化性: 34.745136 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.75
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8