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

• ChemBase编号: 384504
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)OC
• InChI: InChI=1S/C28H30N4O3S/c1-34-22-9-11-24(12-10-22)36-25-15-26(32(19-25)17-20-6-5-7-23(14-20)35-2)28(33)29-16-21-18-31-13-4-3-8-27(31)30-21/h3-14,18,25-26H,15-17,19H2,1-2H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: XNQXBFGXGDGGMZ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-(3-methoxybenzyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.347572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2621543
• LogD (pH = 7.4): 3.1484396
• Log P: 3.390852
• 摩尔折射率: 143.6346 cm^3
• 极化性: 55.444828 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.07
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7