(2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 379993
• 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)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C28H30N4O2S/c1-20-6-5-7-21(14-20)17-32-19-25(35-24-11-9-23(34-2)10-12-24)15-26(32)28(33)29-16-22-18-31-13-4-3-8-27(31)30-22/h3-14,18,25-26H,15-17,19H2,1-2H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: RFIDSAZTRJHIKO-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-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-1-(3-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.512008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5390098
• LogD (pH = 7.4): 3.5992458
• Log P: 4.0619445
• 摩尔折射率: 142.2126 cm^3
• 极化性: 54.699814 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: -5.76
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7