methyl (2S,4R)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 477507
• 分子式: C29H30N2O3
• 平均质量: 454.5601
• 单一同位素质量: 454.22564283
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)c2ccccc2)C1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C/C(=C/c1ccccc1)/C)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N2O3/c1-21(17-22-9-5-3-6-10-22)19-31-20-26(18-27(31)29(33)34-2)30-28(32)25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3-17,26-27H,18-20H2,1-2H3,(H,30,32)/b21-17+/t26-,27+/m1/s1
• InChIKey: QSFJHIJAUXQDMS-ROGWUNRESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(4-biphenylylcarbonyl)amino]-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.992604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6228423
• LogD (pH = 7.4): 5.0652995
• Log P: 5.0752177
• 摩尔折射率: 135.5672 cm^3
• 极化性: 53.567142 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.89
• LOG S: -6.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7