(3S,4S)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 471260
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)C
• InChI: InChI=1S/C20H27N3O2S/c1-14-17(21-20(25-14)15-5-7-16(26-2)8-6-15)11-22-12-18(19(24)13-22)23-9-3-4-10-23/h5-8,18-19,24H,3-4,9-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: XXDGXZBVJKUDGT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.184902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7312344
• LogD (pH = 7.4): 0.89354557
• Log P: 2.4729037
• 摩尔折射率: 117.0219 cm^3
• 极化性: 42.020412 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.96
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5