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

• ChemBase编号: 535637
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C28H30N4O2S/c1-20-6-8-21(9-7-20)17-32-19-25(35-24-12-10-23(34-2)11-13-24)15-26(32)28(33)29-16-22-18-31-14-4-3-5-27(31)30-22/h3-14,18,25-26H,15-17,19H2,1-2H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: BLPQQFJEWLCSPN-FTJBHMTQSA-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-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-1-(4-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.511811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6421742
• LogD (pH = 7.4): 3.6657374
• Log P: 4.0619445
• 摩尔折射率: 142.2126 cm^3
• 极化性: 54.699776 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.79
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7