2-methanesulfonamido-N-[(3R,4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 447790
• 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(Cc2c(nc[nH]2)C)C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H27N5O3S/c1-4-5-12-7-20(8-13-11(2)16-10-17-13)9-14(12)19-15(21)6-18-24(3,22)23/h10,12,14,18H,4-9H2,1-3H3,(H,16,17)(H,19,21)/t12-,14-/m0/s1
• InChIKey: CUNQANVWKQKXCR-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[(3R,4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[(3R,4S)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~1~-{(3R*,4S*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.151679
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.863401
• LogD (pH = 7.4): -2.0250328
• Log P: -1.424175
• 摩尔折射率: 92.0076 cm^3
• 极化性: 36.541626 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7