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

• ChemBase编号: 679117
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(Cc3c(F)cccc3)C2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H27FN4O3/c1-16-11-17(2)30(28-16)21-9-6-8-18(12-21)24(31)27-20-13-23(25(32)33-3)29(15-20)14-19-7-4-5-10-22(19)26/h4-12,20,23H,13-15H2,1-3H3,(H,27,31)/t20-,23+/m1/s1
• InChIKey: RLNLNSLFJNTZRL-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.992878
• LogD (pH = 7.4): 3.1320758
• Log P: 3.1341672
• 摩尔折射率: 124.1497 cm^3
• 极化性: 47.47096 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.1
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6