methyl (2S,4R)-1-[(4-ethylphenyl)methyl]-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 358812
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)F)C1)Cc1ccc(cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)CC)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-3-15-4-6-16(7-5-15)13-25-14-19(12-20(25)22(27)28-2)24-21(26)17-8-10-18(23)11-9-17/h4-11,19-20H,3,12-14H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: IUDRIHGIZWNBKR-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-ethylphenyl)methyl]-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-ethylphenyl)methyl]-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-ethylbenzyl)-4-[(4-fluorobenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.844521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1457849
• LogD (pH = 7.4): 3.6625473
• Log P: 3.6754074
• 摩尔折射率: 105.689 cm^3
• 极化性: 40.475334 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5