(3R,4R)-3-cyclobutyl-4-methyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 407772
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C15H19N5O2/c1-10-8-19(9-15(10,22)12-3-2-4-12)14(21)11-5-6-20-13(7-11)16-17-18-20/h5-7,10,12,22H,2-4,8-9H2,1H3/t10-,15+/m1/s1
• InChIKey: FRCFMJCWIBACPM-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98726296
• LogD (pH = 7.4): 0.98726296
• Log P: 0.9872631
• 摩尔折射率: 92.7305 cm^3
• 极化性: 30.167746 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.16
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2