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

• ChemBase编号: 458560
• 分子式: C23H27FN2O3S
• 平均质量: 430.5354832
• 单一同位素质量: 430.17264195
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1C[C@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3S/c1-2-29-22-11-15(3-10-21(22)27)13-26-14-19(30-18-8-4-16(24)5-9-18)12-20(26)23(28)25-17-6-7-17/h3-5,8-11,17,19-20,27H,2,6-7,12-14H2,1H3,(H,25,28)/t19-,20-/m0/s1
• InChIKey: XKYLZSPLQOBNDN-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.916577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9976339
• LogD (pH = 7.4): 3.4348814
• Log P: 3.6177838
• 摩尔折射率: 117.3597 cm^3
• 极化性: 45.443054 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -4.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6