methyl (2S,4R)-1-{[4-(propan-2-yl)phenyl]methyl}-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 856576
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(n3nccc3)cc2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H30N4O3/c1-18(2)20-7-5-19(6-8-20)16-29-17-22(15-24(29)26(32)33-3)28-25(31)21-9-11-23(12-10-21)30-14-4-13-27-30/h4-14,18,22,24H,15-17H2,1-3H3,(H,28,31)/t22-,24+/m1/s1
• InChIKey: OHHYHDZPNYKZAT-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3491569
• LogD (pH = 7.4): 3.8915422
• Log P: 3.905543
• 摩尔折射率: 128.3829 cm^3
• 极化性: 49.729362 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: 4.97
• LOG S: -6.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6