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

• ChemBase编号: 329037
• 分子式: C29H36N4O5
• 平均质量: 520.61994
• 单一同位素质量: 520.26857027
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2cc(c(cc2)OC)OCC)C(=O)OC)cc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C29H36N4O5/c1-6-38-27-14-22(9-12-26(27)36-4)16-32-18-24(15-25(32)29(35)37-5)30-28(34)23-10-7-21(8-11-23)17-33-20(3)13-19(2)31-33/h7-14,24-25H,6,15-18H2,1-5H3,(H,30,34)/t24-,25+/m1/s1
• InChIKey: LKCXJMMVIAIIDM-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-(3-ethoxy-4-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.132362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9000869
• LogD (pH = 7.4): 3.0962908
• Log P: 3.0994453
• 摩尔折射率: 156.7626 cm^3
• 极化性: 55.779858 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.08
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7