(2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(quinoxalin-6-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 337655
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: N1([C@H](C(=O)Nc2cc3nccnc3cc2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1O)C(=O)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H26N4O3S/c1-34-20-7-9-21(10-8-20)35-22-15-25(31(17-22)16-18-4-2-3-5-26(18)32)27(33)30-19-6-11-23-24(14-19)29-13-12-28-23/h2-14,22,25,32H,15-17H2,1H3,(H,30,33)/t22-,25+/m1/s1
• InChIKey: BAPDJFMQZDUQPR-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(quinoxalin-6-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(quinoxalin-6-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-hydroxybenzyl)-4-[(4-methoxyphenyl)thio]-N-6-quinoxalinyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.898396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.539874
• LogD (pH = 7.4): 3.2624063
• Log P: 3.579409
• 摩尔折射率: 138.1343 cm^3
• 极化性: 54.458508 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 4.59
• LOG S: -5.1
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6