(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(propan-2-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 713861
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ncccc1)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)NC(C)C)Sc2ccccn2)cc(c1O)OC
• InChI: InChI=1S/C22H29N3O4S/c1-14(2)24-22(27)17-11-16(30-20-7-5-6-8-23-20)13-25(17)12-15-9-18(28-3)21(26)19(10-15)29-4/h5-10,14,16-17,26H,11-13H2,1-4H3,(H,24,27)/t16-,17+/m1/s1
• InChIKey: TUZPIHJQRMAJQL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(propan-2-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-isopropyl-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-hydroxy-3,5-dimethoxybenzyl)-N-isopropyl-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.323496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3759675
• LogD (pH = 7.4): 2.5527384
• Log P: 2.645206
• 摩尔折射率: 118.9707 cm^3
• 极化性: 46.311684 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.1
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5