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

• ChemBase编号: 563387
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H20ClN3O3/c1-26-19(25)17-10-14(22-18(24)16-8-4-5-9-21-16)12-23(17)11-13-6-2-3-7-15(13)20/h2-9,14,17H,10-12H2,1H3,(H,22,24)/t14-,17-/m0/s1
• InChIKey: SRZQSNGUNQVNNV-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-chlorobenzyl)-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): 2.2418773
• LogD (pH = 7.4): 2.345444
• Log P: 2.346938
• 摩尔折射率: 98.1063 cm^3
• 极化性: 38.211315 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: 3.28
• LOG S: -3.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5