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

• ChemBase编号: 606667
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(Cc3c(OCC)cccc3)C2)C(=O)OC)ccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O4/c1-5-35-25-12-7-6-9-21(25)16-30-17-22(15-24(30)27(33)34-4)28-26(32)20-10-8-11-23(14-20)31-19(3)13-18(2)29-31/h6-14,22,24H,5,15-17H2,1-4H3,(H,28,32)/t22-,24+/m1/s1
• InChIKey: OMXLSPNIDVJVGF-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-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-(2-ethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.246561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.945154
• LogD (pH = 7.4): 3.1864786
• Log P: 3.190602
• 摩尔折射率: 135.1451 cm^3
• 极化性: 52.16623 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.55
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6