methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 327361
• 分子式: C25H26ClFN4O3
• 平均质量: 484.9503432
• 单一同位素质量: 484.16774661
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(Cc3c(F)cccc3Cl)C2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H26ClFN4O3/c1-15-10-16(2)31(29-15)19-7-4-6-17(11-19)24(32)28-18-12-23(25(33)34-3)30(13-18)14-20-21(26)8-5-9-22(20)27/h4-11,18,23H,12-14H2,1-3H3,(H,28,32)/t18-,23+/m1/s1
• InChIKey: MJQQGSUHWQXZCT-JPYJTQIMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-chloro-6-fluorobenzyl)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.246561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7092867
• LogD (pH = 7.4): 3.7378366
• Log P: 3.7382119
• 摩尔折射率: 128.9545 cm^3
• 极化性: 49.37397 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6