methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase编号: 448987
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H29ClN4O3/c1-17-12-18(2)31(29-17)14-19-8-10-20(11-9-19)25(32)28-22-13-24(26(33)34-3)30(16-22)15-21-6-4-5-7-23(21)27/h4-12,22,24H,13-16H2,1-3H3,(H,28,32)/t22-,24+/m1/s1
• InChIKey: ASTUDZOPEFLKKM-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-chlorobenzyl)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.132362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5214803
• LogD (pH = 7.4): 3.659953
• Log P: 3.6620247
• 摩尔折射率: 143.8924 cm^3
• 极化性: 50.76931 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7