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

• ChemBase编号: 714976
• 分子式: C28H27F3N4O3S
• 平均质量: 556.5991896
• 单一同位素质量: 556.1755964
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)OC(F)(F)F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C28H27F3N4O3S/c1-37-21-9-11-23(12-10-21)39-24-14-25(27(36)32-15-20-17-34-13-3-2-4-26(34)33-20)35(18-24)16-19-5-7-22(8-6-19)38-28(29,30)31/h2-13,17,24-25H,14-16,18H2,1H3,(H,32,36)/t24-,25+/m1/s1
• InChIKey: OIZSEANBIMMQIN-RPBOFIJWSA-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-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-1-[4-(trifluoromethoxy)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.475199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.926277
• LogD (pH = 7.4): 4.767095
• Log P: 4.979635
• 摩尔折射率: 140.2417 cm^3
• 极化性: 54.626545 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.42
• LOG S: -6.38
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8