(2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(4-ethoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 523956
• 分子式: C27H31ClN4O2
• 平均质量: 479.01364
• 单一同位素质量: 478.21355393
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C27H31ClN4O2/c1-2-34-25-10-8-20(9-11-25)16-30-24-14-26(27(33)31-17-22-6-4-12-29-15-22)32(19-24)18-21-5-3-7-23(28)13-21/h3-13,15,24,26,30H,2,14,16-19H2,1H3,(H,31,33)/t24-,26-/m0/s1
• InChIKey: LQQFFZWRDNXNEW-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(4-ethoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(4-ethoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-[(4-ethoxybenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.485612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44797668
• LogD (pH = 7.4): 1.8694905
• Log P: 3.6395693
• 摩尔折射率: 135.5254 cm^3
• 极化性: 53.09636 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -4.25
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8