(2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 539085
• 分子式: C26H27FN2O2S
• 平均质量: 450.5681832
• 单一同位素质量: 450.17772733
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F)cccc2
• InChI: InChI=1S/C26H27FN2O2S/c1-31-25-13-6-17-4-2-3-5-22(17)23(25)16-29-15-21(32-20-11-7-18(27)8-12-20)14-24(29)26(30)28-19-9-10-19/h2-8,11-13,19,21,24H,9-10,14-16H2,1H3,(H,28,30)/t21-,24+/m1/s1
• InChIKey: UITRUHSMAPZZPK-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-cyclopropyl-4-[(4-fluorophenyl)thio]-1-[(2-methoxy-1-naphthyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.721414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2423484
• LogD (pH = 7.4): 3.9809344
• Log P: 4.554018
• 摩尔折射率: 127.0804 cm^3
• 极化性: 50.48871 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 5.12
• LOG S: -5.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6