(2R)-2-cyclohexyl-2-hydroxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 517361
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@H](C1CCCCC1)O
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCCSc1nnnn1C
• InChI: InChI=1S/C12H21N5O2S/c1-17-12(14-15-16-17)20-8-7-13-11(19)10(18)9-5-3-2-4-6-9/h9-10,18H,2-8H2,1H3,(H,13,19)/t10-/m1/s1
• InChIKey: OTEGPBMZYLSKIY-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.932993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93634766
• LogD (pH = 7.4): 0.9363465
• Log P: 0.9363477
• 摩尔折射率: 90.5561 cm^3
• 极化性: 29.825607 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.55
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6