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

• ChemBase编号: 860897
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)C1Cc2c(C1)cccc2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H30N4O2S/c1-35-24-9-11-25(12-10-24)36-26-16-27(33(19-26)23-14-20-6-2-3-7-21(20)15-23)29(34)30-17-22-18-32-13-5-4-8-28(32)31-22/h2-13,18,23,26-27H,14-17,19H2,1H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: LNDWYVVLGWZBHR-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.50204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0047426
• LogD (pH = 7.4): 3.1402965
• Log P: 3.93684
• 摩尔折射率: 144.9062 cm^3
• 极化性: 55.73368 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.23
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6