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

• ChemBase编号: 517037
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3S/c1-14-17(21-20(26-14)15-3-5-16(27-2)6-4-15)11-22-12-18(19(24)13-22)23-7-9-25-10-8-23/h3-6,18-19,24H,7-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: JPGOEVQPRQLASM-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-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25552028
• LogD (pH = 7.4): 1.4262788
• Log P: 1.8486059
• 摩尔折射率: 118.5554 cm^3
• 极化性: 42.71046 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.14
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 5