N-[(3R,4S)-4-propyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 417149
• 分子式: C16H30N4O2S
• 平均质量: 342.5
• 单一同位素质量: 342.20894722
• SMILES: c1(nc(c(n1C)C)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)Cc1nc(c(n1C)C)C
• InChI: InChI=1S/C16H30N4O2S/c1-6-8-14-9-20(10-15(14)18-23(21,22)7-2)11-16-17-12(3)13(4)19(16)5/h14-15,18H,6-11H2,1-5H3/t14-,15-/m0/s1
• InChIKey: PWENECGTWMRVEB-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.686108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5428501
• LogD (pH = 7.4): 0.6554277
• Log P: 0.7665081
• 摩尔折射率: 93.5724 cm^3
• 极化性: 36.965374 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6