N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 785101
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cc2onc(c2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1onc(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O4S/c1-4-5-11-8-17(22(3,19)20)9-13(11)15-14(18)7-12-6-10(2)16-21-12/h6,11,13H,4-5,7-9H2,1-3H3,(H,15,18)/t11-,13-/m0/s1
• InChIKey: NAPXJDFBGKADMV-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: 2-(3-methyl-5-isoxazolyl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.659561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49912015
• LogD (pH = 7.4): -0.4991154
• Log P: -0.49911532
• 摩尔折射率: 82.0718 cm^3
• 极化性: 32.387764 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.02
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5