(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 614233
• 分子式: C26H35ClN4O2
• 平均质量: 471.0347
• 单一同位素质量: 470.24485406
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H35ClN4O2/c1-30(2)24-12-8-20(9-13-24)5-4-14-28-23-17-25(26(32)29-15-16-33-3)31(19-23)18-21-6-10-22(27)11-7-21/h4-13,23,25,28H,14-19H2,1-3H3,(H,29,32)/b5-4+/t23-,25-/m0/s1
• InChIKey: GPJSYLZFNPFUGU-CBZUQNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.80295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46453494
• LogD (pH = 7.4): 2.0057862
• Log P: 3.604616
• 摩尔折射率: 137.6486 cm^3
• 极化性: 52.759808 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -4.56
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9