(1S,2R)-N1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 676379
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H24N6O2S/c1-3-8-16-13(22)11-6-4-5-7-12(11)14(23)17-9-10-24-15-18-19-20-21(15)2/h3,11-12H,1,4-10H2,2H3,(H,16,22)(H,17,23)/t11-,12+/m1/s1
• InChIKey: GYKWMTDZENFTNQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-allyl-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.971957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91158587
• LogD (pH = 7.4): 0.9115862
• Log P: 0.9115862
• 摩尔折射率: 106.6873 cm^3
• 极化性: 35.682583 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8