methyl (2S,4S)-4-cyclohexaneamido-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 339518
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H27FN2O3/c1-26-20(25)18-11-17(22-19(24)15-7-3-2-4-8-15)13-23(18)12-14-6-5-9-16(21)10-14/h5-6,9-10,15,17-18H,2-4,7-8,11-13H2,1H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: YRPSCXBDBRYXOA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-cyclohexaneamido-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-cyclohexaneamido-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(cyclohexylcarbonyl)amino]-1-(3-fluorobenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.931238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.76574
• LogD (pH = 7.4): 2.9733374
• Log P: 2.9767451
• 摩尔折射率: 96.5785 cm^3
• 极化性: 37.830746 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5