methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 459099
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)ccc1C)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-14-7-8-15(2)16(10-14)12-24-13-17(11-19(24)21(26)27-3)23-20(25)18-6-4-5-9-22-18/h4-10,17,19H,11-13H2,1-3H3,(H,23,25)/t17-,19-/m0/s1
• InChIKey: UMRYDDHWEUMTBM-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2,5-dimethylbenzyl)-4-[(2-pyridinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.667265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0589821
• LogD (pH = 7.4): 2.7476566
• Log P: 2.769736
• 摩尔折射率: 103.3839 cm^3
• 极化性: 39.843952 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: 3.52
• LOG S: -4.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5