N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 389748
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: c1(c(onc1C)C)CN1C[C@H](NS(=O)(=O)CC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CC)Cc1c(C)noc1C
• InChI: InChI=1S/C15H27N3O3S/c1-5-7-13-8-18(9-14-11(3)16-21-12(14)4)10-15(13)17-22(19,20)6-2/h13,15,17H,5-10H2,1-4H3/t13-,15-/m0/s1
• InChIKey: MKPOEIGLIZCDTM-ZFWWWQNUSA-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-propylpyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-propyl-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.689838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1710525
• LogD (pH = 7.4): 0.5149707
• Log P: 0.952681
• 摩尔折射率: 87.8359 cm^3
• 极化性: 34.393295 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.97
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6