(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 600521
• 分子式: C29H29ClN4O2S
• 平均质量: 533.08416
• 单一同位素质量: 532.16997487
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/Cl)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H29ClN4O2S/c1-36-24-10-12-25(13-11-24)37-26-16-27(34(20-26)18-22(30)15-21-7-3-2-4-8-21)29(35)31-17-23-19-33-14-6-5-9-28(33)32-23/h2-15,19,26-27H,16-18,20H2,1H3,(H,31,35)/b22-15-/t26-,27+/m1/s1
• InChIKey: TZBATRYTQBZDMV-IMZZZZLHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.972825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2984676
• LogD (pH = 7.4): 4.3614264
• Log P: 4.395202
• 摩尔折射率: 152.2062 cm^3
• 极化性: 58.27054 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.57
• LOG S: -6.39
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8