4-{[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase编号: 564475
• 分子式: C25H26FN3O2S
• 平均质量: 451.5562432
• 单一同位素质量: 451.17297631
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1ccnc2c1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H26FN3O2S/c26-19-5-7-20(8-6-19)32-21-15-24(25(30)28-11-13-31-14-12-28)29(17-21)16-18-9-10-27-23-4-2-1-3-22(18)23/h1-10,21,24H,11-17H2/t21-,24-/m0/s1
• InChIKey: AWAQBOZTALVENL-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88892376
• LogD (pH = 7.4): 2.6603112
• Log P: 3.419478
• 摩尔折射率: 124.8483 cm^3
• 极化性: 49.61064 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5