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

• ChemBase编号: 431160
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(onc1CSC)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-11(2)13-7-21(9-16-19-15(10-24-3)20-23-16)8-14(13)18-17(22)12-5-4-6-12/h11-14H,4-10H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: LLOZCKUSHGDFHT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.998157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2167649
• LogD (pH = 7.4): 2.2769368
• Log P: 2.339455
• 摩尔折射率: 97.1748 cm^3
• 极化性: 37.41753 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7