2-methanesulfonamido-N-[(3R,4S)-1-(6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 749095
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(NCC(=O)N[C@H]1CN(c2cc(ncn2)C)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)c1ncnc(c1)C
• InChI: InChI=1S/C15H25N5O3S/c1-4-5-12-8-20(14-6-11(2)16-10-17-14)9-13(12)19-15(21)7-18-24(3,22)23/h6,10,12-13,18H,4-5,7-9H2,1-3H3,(H,19,21)/t12-,13-/m0/s1
• InChIKey: ZXIGPPTWZURBCK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[(3R,4S)-1-(6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[(3R,4S)-1-(6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~1~-[(3R*,4S*)-1-(6-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149368
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9582731
• LogD (pH = 7.4): -0.40385863
• Log P: -0.38811186
• 摩尔折射率: 92.039 cm^3
• 极化性: 35.724403 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6