methyl (2S,4S)-1-(cyclohexylmethyl)-4-(pyridine-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 783781
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)C1)CC1CCCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H27N3O3/c1-25-19(24)17-11-15(21-18(23)16-9-5-6-10-20-16)13-22(17)12-14-7-3-2-4-8-14/h5-6,9-10,14-15,17H,2-4,7-8,11-13H2,1H3,(H,21,23)/t15-,17-/m0/s1
• InChIKey: JQFBHDVZCJQOFP-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(cyclohexylmethyl)-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(cyclohexylmethyl)-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(cyclohexylmethyl)-4-[(2-pyridinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.667268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6942284
• LogD (pH = 7.4): 2.006998
• Log P: 2.1327033
• 摩尔折射率: 94.4339 cm^3
• 极化性: 37.05432 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5