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

• ChemBase编号: 685401
• 分子式: C11H15N7O
• 平均质量: 261.2831
• 单一同位素质量: 261.13380814
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncnc2c1nc[nH]2)N
• InChI: InChI=1S/C11H15N7O/c1-13-11(19)7-2-6(12)3-18(7)10-8-9(15-4-14-8)16-5-17-10/h4-7H,2-3,12H2,1H3,(H,13,19)(H,14,15,16,17)/t6-,7+/m1/s1
• InChIKey: XTQXUAJISPDQRO-RQJHMYQMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.031405
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.3368244
• LogD (pH = 7.4): -3.4842615
• Log P: -1.8168547
• 摩尔折射率: 69.3927 cm^3
• 极化性: 26.432783 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.63
• LOG S: -1.02
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 2