methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3-ethoxy-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 355148
• 分子式: C23H24ClF3N2O5
• 平均质量: 500.8952696
• 单一同位素质量: 500.13258422
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O5/c1-3-34-20-8-13(4-7-19(20)30)11-29-12-15(10-18(29)22(32)33-2)28-21(31)16-9-14(23(25,26)27)5-6-17(16)24/h4-9,15,18,30H,3,10-12H2,1-2H3,(H,28,31)/t15-,18-/m0/s1
• InChIKey: NCXWZOLITLMCBX-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3-ethoxy-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3-ethoxy-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(3-ethoxy-4-hydroxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.915652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7933145
• LogD (pH = 7.4): 3.948457
• Log P: 3.95218
• 摩尔折射率: 119.8016 cm^3
• 极化性: 45.2914 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.13
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5