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

• ChemBase编号: 349447
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(Cc3c(ccc(c3)C)C)C2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O3/c1-17-9-10-18(2)22(11-17)15-30-16-23(14-25(30)27(33)34-5)28-26(32)21-7-6-8-24(13-21)31-20(4)12-19(3)29-31/h6-13,23,25H,14-16H2,1-5H3,(H,28,32)/t23-,25+/m1/s1
• InChIKey: GAVNWPMLHWIXPU-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1800385
• LogD (pH = 7.4): 3.9872692
• Log P: 4.018308
• 摩尔折射率: 134.0157 cm^3
• 极化性: 51.33654 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.71
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6