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

• ChemBase编号: 528868
• 分子式: C22H24ClFN2O3S
• 平均质量: 450.9539632
• 单一同位素质量: 450.11801954
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCOCC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H24ClFN2O3S/c23-16-1-6-21(27)15(11-16)13-26-14-19(30-18-4-2-17(24)3-5-18)12-20(26)22(28)25-7-9-29-10-8-25/h1-6,11,19-20,27H,7-10,12-14H2/t19-,20+/m1/s1
• InChIKey: WYEURYJOJMCTGB-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.393596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4727205
• LogD (pH = 7.4): 3.0310454
• Log P: 3.1307304
• 摩尔折射率: 117.7127 cm^3
• 极化性: 45.51387 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.57
• LOG S: -3.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5