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

• ChemBase编号: 498499
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(OC)cccc2)C1)Cc1cc(ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H26N2O4/c1-15-7-6-8-16(11-15)13-24-14-17(12-19(24)22(26)28-3)23-21(25)18-9-4-5-10-20(18)27-2/h4-11,17,19H,12-14H2,1-3H3,(H,23,25)/t17-,19-/m0/s1
• InChIKey: HNEUGVBYLCOWDE-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3610172
• LogD (pH = 7.4): 2.9158802
• Log P: 2.9304655
• 摩尔折射率: 107.3348 cm^3
• 极化性: 41.49104 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: 3.6
• LOG S: -4.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5