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

• ChemBase编号: 691930
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2cc(OC)ccc2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)OC)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H30N4O4/c1-17-11-18(2)30(28-17)22-9-6-8-20(13-22)25(31)27-21-14-24(26(32)34-4)29(16-21)15-19-7-5-10-23(12-19)33-3/h5-13,21,24H,14-16H2,1-4H3,(H,27,31)/t21-,24+/m1/s1
• InChIKey: BXBDMOKMTOOKDW-QPPBQGQZSA-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-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-(3-methoxybenzyl)-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): 2.497717
• LogD (pH = 7.4): 2.8274696
• Log P: 2.833794
• 摩尔折射率: 130.3965 cm^3
• 极化性: 50.3253 Å^3
• 极化表面积: 85.69 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: 7
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.75
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6