(2S,4R)-4-(3,3-dimethylbutanamido)-N-methyl-1-(9H-purin-6-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 362985
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H](C(=O)NC)C[C@H](C1)NC(=O)CC(C)(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncnc2c1nc[nH]2)NC(=O)CC(C)(C)C
• InChI: InChI=1S/C17H25N7O2/c1-17(2,3)6-12(25)23-10-5-11(16(26)18-4)24(7-10)15-13-14(20-8-19-13)21-9-22-15/h8-11H,5-7H2,1-4H3,(H,18,26)(H,23,25)(H,19,20,21,22)/t10-,11+/m1/s1
• InChIKey: FJFMXMLYDLVGMF-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3,3-dimethylbutanamido)-N-methyl-1-(9H-purin-6-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3,3-dimethylbutanamido)-N-methyl-1-(9H-purin-6-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3,3-dimethylbutanoyl)amino]-N-methyl-1-(9H-purin-6-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.829713
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.12130637
• LogD (pH = 7.4): 0.21058932
• Log P: 0.21486552
• 摩尔折射率: 97.0881 cm^3
• 极化性: 37.166264 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.37
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 5