2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 772783
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: n1(c(nnn1)N)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C13H18N6O2S/c1-8-3-5-22-12(8)9-2-4-18(6-10(9)20)11(21)7-19-13(14)15-16-17-19/h3,5,9-10,20H,2,4,6-7H2,1H3,(H2,14,15,17)/t9-,10-/m1/s1
• InChIKey: KJFSINHZMFQMCL-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(5-amino-1H-tetrazol-1-yl)acetyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0269701
• LogD (pH = 7.4): 0.026970614
• Log P: 0.026970668
• 摩尔折射率: 95.4649 cm^3
• 极化性: 30.665638 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.99
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3