N-[(3S,4R)-4-(4-methoxyphenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 585760
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(onc1CSC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O3S/c1-12(23)19-16-9-22(10-18-20-17(11-26-3)21-25-18)8-15(16)13-4-6-14(24-2)7-5-13/h4-7,15-16H,8-11H2,1-3H3,(H,19,23)/t15-,16+/m0/s1
• InChIKey: CRJPSIRQYYXDKC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.8565445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39489967
• LogD (pH = 7.4): 1.3852278
• Log P: 1.4369117
• 摩尔折射率: 102.5832 cm^3
• 极化性: 39.212692 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7