(2S,4S)-4-amino-N-methyl-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 345317
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN(Cc1ccncc1)C)N
• InChI: InChI=1S/C15H23N5O2/c1-17-15(22)13-7-12(16)9-20(13)14(21)10-19(2)8-11-3-5-18-6-4-11/h3-6,12-13H,7-10,16H2,1-2H3,(H,17,22)/t12-,13-/m0/s1
• InChIKey: HJHZLFUCOKUUIF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-{[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.957196
• LogD (pH = 7.4): -3.7226455
• Log P: -1.9267459
• 摩尔折射率: 83.2092 cm^3
• 极化性: 32.59458 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -1.34
• LOG S: -0.29
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5