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

• ChemBase编号: 506557
• 分子式: C21H26ClFN4O3
• 平均质量: 436.9075432
• 单一同位素质量: 436.16774661
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)OC)C[C@H](C1)NC(=O)CCn1nc(cc1C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)NC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H26ClFN4O3/c1-13-9-14(2)27(25-13)8-7-20(28)24-15-10-19(21(29)30-3)26(11-15)12-16-17(22)5-4-6-18(16)23/h4-6,9,15,19H,7-8,10-12H2,1-3H3,(H,24,28)/t15-,19+/m1/s1
• InChIKey: ZGCDZHIBYZCCCG-BEFAXECRSA-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)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-chloro-6-fluorobenzyl)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.172437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1015859
• LogD (pH = 7.4): 2.137196
• Log P: 2.1376667
• 摩尔折射率: 123.024 cm^3
• 极化性: 43.067493 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: 3.16
• LOG S: -4.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7