methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 423390
• 分子式: C24H23FN2O3S
• 平均质量: 438.5144232
• 单一同位素质量: 438.14134183
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)Cc1sccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H23FN2O3S/c1-30-24(29)22-13-20(14-27(22)15-21-6-3-11-31-21)26-23(28)18-5-2-4-17(12-18)16-7-9-19(25)10-8-16/h2-12,20,22H,13-15H2,1H3,(H,26,28)/t20-,22+/m1/s1
• InChIKey: XKTUIYRDFYBMEB-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(4'-fluoro-3-biphenylyl)carbonyl]amino}-1-(2-thienylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.153898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.783078
• LogD (pH = 7.4): 4.2660666
• Log P: 4.277524
• 摩尔折射率: 118.0729 cm^3
• 极化性: 46.452675 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6