methyl (2S)-1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate

• ChemBase编号: 542279
• 分子式: C22H23F3N2O5
• 平均质量: 452.4236296
• 单一同位素质量: 452.15590651
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O5/c1-32-19(30)16-6-3-9-26(16)17(28)11-21(12-18(29)27(20(21)31)15-7-8-15)13-4-2-5-14(10-13)22(23,24)25/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3/t16-,21?/m0/s1
• InChIKey: YFKWVECOGGUPJM-BJQOMGFOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 18.577625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8127896
• LogD (pH = 7.4): 1.8127896
• Log P: 1.8127896
• 摩尔折射率: 105.5555 cm^3
• 极化性: 40.30192 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.24
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5