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

• ChemBase编号: 636288
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: n1c(noc1CC(C)C)CN1C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H30N4O2S/c1-11(2)6-17-19-15(20-23-17)9-21-7-13(12(3)4)14(8-21)18-16(22)10-24-5/h11-14H,6-10H2,1-5H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: GEQXOFWCDKCCRJ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0226192
• LogD (pH = 7.4): 2.5670638
• Log P: 2.5811584
• 摩尔折射率: 98.9511 cm^3
• 极化性: 38.06375 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8