methyl (2S,4R)-1-methyl-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidine-2-carboxylate

• ChemBase编号: 629967
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)Nc1nc2[nH]ccc2cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H18N4O2/c1-18-8-10(7-11(18)14(19)20-2)16-12-4-3-9-5-6-15-13(9)17-12/h3-6,10-11H,7-8H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
• InChIKey: JFYAWNLAJJKBPD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.505487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14676636
• LogD (pH = 7.4): 1.0369684
• Log P: 1.0917132
• 摩尔折射率: 76.6322 cm^3
• 极化性: 29.564934 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4