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

• ChemBase编号: 357510
• 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(C2)Cc2ccc(cc2)CC)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)CC)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O3/c1-5-20-9-11-21(12-10-20)16-30-17-23(15-25(30)27(33)34-4)28-26(32)22-7-6-8-24(14-22)31-19(3)13-18(2)29-31/h6-14,23,25H,5,15-17H2,1-4H3,(H,28,32)/t23-,25+/m1/s1
• InChIKey: FWVPACHECFSCAD-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-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-(4-ethylbenzyl)-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): 3.3930874
• LogD (pH = 7.4): 3.9354928
• Log P: 3.9494555
• 摩尔折射率: 133.5755 cm^3
• 极化性: 51.413578 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: 5.06
• LOG S: -6.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6