(2S,4R)-1-[(2-ethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 348562
• 分子式: C29H32N4O3S
• 平均质量: 516.65438
• 单一同位素质量: 516.2195119
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)OC
• InChI: InChI=1S/C29H32N4O3S/c1-3-36-27-9-5-4-8-21(27)18-33-20-25(37-24-13-11-23(35-2)12-14-24)16-26(33)29(34)30-17-22-19-32-15-7-6-10-28(32)31-22/h4-15,19,25-26H,3,16-18,20H2,1-2H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: ZULJUKBSEWDBFS-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-ethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-ethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-ethoxybenzyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7808849
• LogD (pH = 7.4): 3.5673285
• Log P: 3.74766
• 摩尔折射率: 148.3832 cm^3
• 极化性: 57.287468 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 13.387782

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.98
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7