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

• ChemBase编号: 778706
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)N(C)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12-15(9-21-10-16(20(2)3)17(22)11-21)19-18(23-12)13-5-7-14(24-4)8-6-13/h5-8,16-17,22H,9-11H2,1-4H3/t16-,17-/m0/s1
• InChIKey: IAXQZZKFPLHZNU-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1138396
• LogD (pH = 7.4): 0.52027696
• Log P: 2.0671062
• 摩尔折射率: 109.4809 cm^3
• 极化性: 39.065384 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: 1.98
• LOG S: -2.42
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5