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

• ChemBase编号: 650583
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(OC)ccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H23FN2O4/c1-27-18-8-4-6-15(10-18)20(25)23-17-11-19(21(26)28-2)24(13-17)12-14-5-3-7-16(22)9-14/h3-10,17,19H,11-13H2,1-2H3,(H,23,25)/t17-,19+/m1/s1
• InChIKey: UUMAWLOVLRYPGQ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3805723
• LogD (pH = 7.4): 2.5569623
• Log P: 2.559746
• 摩尔折射率: 102.51 cm^3
• 极化性: 39.417095 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5