(1R,2S)-N1-tert-butyl-N2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 417577
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c([nH]nc1)SCCNC(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H27N5O2S/c1-16(2,3)20-14(23)12-7-5-4-6-11(12)13(22)17-8-9-24-15-18-10-19-21-15/h10-12H,4-9H2,1-3H3,(H,17,22)(H,20,23)(H,18,19,21)/t11-,12+/m0/s1
• InChIKey: IZQGCVFLURZVAV-NWDGAFQWSA-N

名称和登记号

名称

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

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): 1.4672714
• LogD (pH = 7.4): 1.185517
• Log P: 1.4724945
• 摩尔折射率: 96.7151 cm^3
• 极化性: 36.831814 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.55
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7