N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 864220
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1ncc(nc1)C)CCC)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CC)Cc1ncc(nc1)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-6-13-9-19(10-14-8-16-12(3)7-17-14)11-15(13)18-22(20,21)5-2/h7-8,13,15,18H,4-6,9-11H2,1-3H3/t13-,15-/m0/s1
• InChIKey: OBEPYGSXYFWOKR-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-methyl-2-pyrazinyl)methyl]-4-propyl-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.686333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86934394
• LogD (pH = 7.4): -0.0024648877
• Log P: 0.03470132
• 摩尔折射率: 86.4082 cm^3
• 极化性: 34.835297 Å^3
• 极化表面积: 75.19 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: 0.79
• LOG S: -1.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6