3-methanesulfonyl-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide

• ChemBase编号: 587877
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(n(cnc1)C)CN1C[C@H](NC(=O)CCS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)Cc1cncn1C
• InChI: InChI=1S/C16H28N4O3S/c1-4-5-13-9-20(10-14-8-17-12-19(14)2)11-15(13)18-16(21)6-7-24(3,22)23/h8,12-13,15H,4-7,9-11H2,1-3H3,(H,18,21)/t13-,15-/m0/s1
• InChIKey: GTSMXSIVTPMBFK-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-methanesulfonyl-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide
• 别名: N-{(3R*,4S*)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.280858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.826911
• LogD (pH = 7.4): -1.0027239
• Log P: -0.9320655
• 摩尔折射率: 94.4986 cm^3
• 极化性: 37.216915 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.17
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8