(4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-ol

• ChemBase编号: 401996
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n12c(nnn1)ccc(C(=O)N1CC([C@](CC1)(O)COC)(C)C)c2
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C15H21N5O3/c1-14(2)9-19(7-6-15(14,22)10-23-3)13(21)11-4-5-12-16-17-18-20(12)8-11/h4-5,8,22H,6-7,9-10H2,1-3H3/t15-/m1/s1
• InChIKey: AOSMXUJXCALUHF-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.9
• LOG S: -2.07
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.26745278
• LogD (pH = 7.4): 0.26745266
• Log P: 0.26745296
• 摩尔折射率: 96.4393 cm^3
• 极化性: 31.613125 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.546737
• 质子受体: 6
• 质子供体: 1