methyl (2S,4R)-4-(dimethylamino)-1-{pyrazolo[1,5-a]pyridine-2-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 411133
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2n(n1)cccc2)N(C)C
• InChI: InChI=1S/C16H20N4O3/c1-18(2)12-9-14(16(22)23-3)19(10-12)15(21)13-8-11-6-4-5-7-20(11)17-13/h4-8,12,14H,9-10H2,1-3H3/t12-,14+/m1/s1
• InChIKey: LKBGVIBKVOPTHS-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-{pyrazolo[1,5-a]pyridine-2-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{pyrazolo[1,5-a]pyridine-2-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5982386
• LogD (pH = 7.4): 0.17501886
• Log P: 0.9897058
• 摩尔折射率: 95.6624 cm^3
• 极化性: 33.104073 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4