N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 671663
• 分子式: C14H25N3O3S
• 平均质量: 315.4316
• 单一同位素质量: 315.16166268
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1onc(c1)C)C(C)C)CC
• Canonical SMILES: CCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C14H25N3O3S/c1-5-21(18,19)16-14-9-17(8-13(14)10(2)3)7-12-6-11(4)15-20-12/h6,10,13-14,16H,5,7-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: MSFFTKAZFJJNRB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.567163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4056808
• LogD (pH = 7.4): 0.1994186
• Log P: 0.51557124
• 摩尔折射率: 82.5113 cm^3
• 极化性: 32.63565 Å^3
• 极化表面积: 75.44 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: 0.96
• LOG S: -1.31
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5