2-ethoxy-6-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 475388
• 分子式: C24H29FN2O4S
• 平均质量: 460.5614632
• 单一同位素质量: 460.18320664
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O4S/c1-2-31-22-5-3-4-17(23(22)28)15-27-16-20(32-19-8-6-18(25)7-9-19)14-21(27)24(29)26-10-12-30-13-11-26/h3-9,20-21,28H,2,10-16H2,1H3/t20-,21+/m1/s1
• InChIKey: PGMKHWHGLJXEHZ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[(2S,4R)-4-[(4-fluorophenyl)thio]-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.2478075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66384363
• LogD (pH = 7.4): 2.4165184
• Log P: 2.8733556
• 摩尔折射率: 124.1197 cm^3
• 极化性: 47.992317 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5