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

• ChemBase编号: 524852
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)Cc2onc(c2)C)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C14H23N3O4S/c1-4-5-11-8-17(9-13(11)16-22(3,19)20)14(18)7-12-6-10(2)15-21-12/h6,11,13,16H,4-5,7-9H2,1-3H3/t11-,13-/m0/s1
• InChIKey: IYOUXXJFNIAMGH-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49912366
• LogD (pH = 7.4): -0.49939677
• 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: 0.25
• LOG S: -3.13
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5