(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 741527
• 分子式: C22H27FN2O3S
• 平均质量: 418.5247832
• 单一同位素质量: 418.17264195
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3S/c1-14(2)24-22(27)19-11-18(29-17-7-5-16(23)6-8-17)13-25(19)12-15-4-9-21(28-3)20(26)10-15/h4-10,14,18-19,26H,11-13H2,1-3H3,(H,24,27)/t18-,19+/m1/s1
• InChIKey: NDCVGIVTFCOCDW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-1-(3-hydroxy-4-methoxybenzyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.852356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1724486
• LogD (pH = 7.4): 3.4521084
• Log P: 3.5687943
• 摩尔折射率: 114.5673 cm^3
• 极化性: 44.328323 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5