(3R,4R)-4-ethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine-3,4-diol

• ChemBase编号: 844553
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c12n(nnn1)ccc(C(=O)N1C[C@H]([C@@](CC1)(O)CC)O)c2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C13H17N5O3/c1-2-13(21)4-6-17(8-10(13)19)12(20)9-3-5-18-11(7-9)14-15-16-18/h3,5,7,10,19,21H,2,4,6,8H2,1H3/t10-,13-/m1/s1
• InChIKey: PGWAJZYKIWIBPO-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4682111
• LogD (pH = 7.4): -0.46821147
• Log P: -0.46821102
• 摩尔折射率: 87.0062 cm^3
• 极化性: 27.895748 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.31
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2