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

• ChemBase编号: 554549
• 分子式: C30H32N4O3S
• 平均质量: 528.66508
• 单一同位素质量: 528.2195119
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)OC
• InChI: InChI=1S/C30H32N4O3S/c1-3-16-37-28-9-5-4-8-22(28)19-34-21-26(38-25-13-11-24(36-2)12-14-25)17-27(34)30(35)31-18-23-20-33-15-7-6-10-29(33)32-23/h3-15,20,26-27H,1,16-19,21H2,2H3,(H,31,35)/t26-,27+/m1/s1
• InChIKey: GHCUKYINNIGJIS-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.133668
• LogD (pH = 7.4): 3.9343503
• Log P: 4.122102
• 摩尔折射率: 152.7973 cm^3
• 极化性: 58.89019 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.08
• LOG S: -5.83
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 10