methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 476996
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H28N4O4/c1-17-13-18(9-10-23(17)32-2)15-28-16-19(14-22(28)25(31)33-3)27-24(30)20-7-4-5-8-21(20)29-12-6-11-26-29/h4-13,19,22H,14-16H2,1-3H3,(H,27,30)/t19-,22+/m1/s1
• InChIKey: CLYRNKIKDSRYDP-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-methoxy-3-methylbenzyl)-4-{[2-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.201873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5449898
• LogD (pH = 7.4): 3.0056927
• Log P: 3.016284
• 摩尔折射率: 125.6965 cm^3
• 极化性: 48.571663 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: 3.97
• LOG S: -5.34
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6