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

• ChemBase编号: 387883
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)C1)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-14-7-3-4-8-15(14)12-23-13-16(11-18(23)20(25)26-2)22-19(24)17-9-5-6-10-21-17/h3-10,16,18H,11-13H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
• InChIKey: RKCFTOHUQQVVFH-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-methylphenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-methylphenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-methylbenzyl)-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): 1.6140841
• LogD (pH = 7.4): 2.2381587
• Log P: 2.2563145
• 摩尔折射率: 98.3427 cm^3
• 极化性: 38.081154 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: 3.02
• LOG S: -3.68
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5