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

• ChemBase编号: 724098
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2cc(ccc2)C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H30N4O3/c1-17-7-5-8-20(11-17)15-29-16-22(14-24(29)26(32)33-4)27-25(31)21-9-6-10-23(13-21)30-19(3)12-18(2)28-30/h5-13,22,24H,14-16H2,1-4H3,(H,27,31)/t22-,24+/m1/s1
• InChIKey: UPDKPHZQWMVIAU-VWNXMTODSA-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-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-(3-methylbenzyl)-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): 2.861581
• LogD (pH = 7.4): 3.486724
• Log P: 3.5048866
• 摩尔折射率: 128.9745 cm^3
• 极化性: 49.57192 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: 4.53
• LOG S: -6.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6