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

• ChemBase编号: 338983
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C/C(=C/c3ccccc3)/C)C2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C/C(=C/c1ccccc1)/C)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C28H32N4O3/c1-19(13-22-9-6-5-7-10-22)17-31-18-24(16-26(31)28(34)35-4)29-27(33)23-11-8-12-25(15-23)32-21(3)14-20(2)30-32/h5-15,24,26H,16-18H2,1-4H3,(H,29,33)/b19-13+/t24-,26+/m1/s1
• InChIKey: NWRNCTSQQXYEOY-IALTXGSOSA-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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): 3.3817244
• LogD (pH = 7.4): 3.8344772
• Log P: 3.8447423
• 摩尔折射率: 138.5339 cm^3
• 极化性: 53.17195 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: -6.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7