2-methanesulfonamido-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 635378
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(Cc2n(ccn2)C)C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1nccn1C
• InChI: InChI=1S/C15H27N5O3S/c1-4-5-12-9-20(11-14-16-6-7-19(14)2)10-13(12)18-15(21)8-17-24(3,22)23/h6-7,12-13,17H,4-5,8-11H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
• InChIKey: NJXUCGCJMSMJQI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~1~-{(3R*,4S*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propyl-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6172464
• LogD (pH = 7.4): -1.3346378
• Log P: -1.1787038
• 摩尔折射率: 91.7623 cm^3
• 极化性: 36.537567 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.82
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7