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

• ChemBase编号: 664123
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)OC(C)C)C
• InChI: InChI=1S/C19H26N2O3S/c1-12(2)23-18-11-21(10-17(18)22)9-16-13(3)24-19(20-16)14-5-7-15(25-4)8-6-14/h5-8,12,17-18,22H,9-11H2,1-4H3/t17-,18-/m0/s1
• InChIKey: LHMXWGSMKXRNRP-ROUUACIJSA-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-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-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: 13.79004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98406893
• LogD (pH = 7.4): 2.5244844
• Log P: 2.7748692
• 摩尔折射率: 111.6727 cm^3
• 极化性: 40.069885 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.25
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6