(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 605075
• 分子式: C26H26F2N2O2S
• 平均质量: 468.5586464
• 单一同位素质量: 468.16830552
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)F)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H26F2N2O2S/c27-20-7-9-23(10-8-20)33-24-15-25(30(17-24)16-19-4-2-6-22(31)14-19)26(32)29-12-11-18-3-1-5-21(28)13-18/h1-10,13-14,24-25,31H,11-12,15-17H2,(H,29,32)/t24-,25+/m1/s1
• InChIKey: GYHSTQISFXVSKC-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)thio]-1-(3-hydroxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.418744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5462267
• LogD (pH = 7.4): 4.9422383
• Log P: 5.1089187
• 摩尔折射率: 128.5207 cm^3
• 极化性: 49.21116 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.25
• LOG S: -6.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8