N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 469437
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(c(onc1C)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)Cc1c(C)noc1C
• InChI: InChI=1S/C16H27N3O2S/c1-10(2)13-6-19(7-14-11(3)18-21-12(14)4)8-15(13)17-16(20)9-22-5/h10,13,15H,6-9H2,1-5H3,(H,17,20)/t13-,15+/m1/s1
• InChIKey: SCUHRKBNENHAPL-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0726812
• LogD (pH = 7.4): 0.69261366
• Log P: 1.4046701
• 摩尔折射率: 91.7903 cm^3
• 极化性: 35.167767 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6