(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 705903
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cc(C)ccc1C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H32N4O2S/c1-20-7-8-21(2)22(14-20)17-33-19-26(36-25-11-9-24(35-3)10-12-25)15-27(33)29(34)30-16-23-18-32-13-5-4-6-28(32)31-23/h4-14,18,26-27H,15-17,19H2,1-3H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: KINHHFJXZPWLAK-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethylbenzyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.561998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8172272
• LogD (pH = 7.4): 3.936095
• Log P: 4.575366
• 摩尔折射率: 147.2538 cm^3
• 极化性: 56.46515 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.34
• LOG S: -6.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7