(2S,4R)-4-amino-1-[(1,4-dimethylpiperidin-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 553673
• 分子式: C14H28N4O
• 平均质量: 268.39832
• 单一同位素质量: 268.22631154
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)CC1(CCN(CC1)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC1(C)CCN(CC1)C)N
• InChI: InChI=1S/C14H28N4O/c1-14(4-6-17(3)7-5-14)10-18-9-11(15)8-12(18)13(19)16-2/h11-12H,4-10,15H2,1-3H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: MXMCQLOUPQYIEN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(1,4-dimethylpiperidin-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(1,4-dimethylpiperidin-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(1,4-dimethylpiperidin-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.094267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.5725236
• LogD (pH = 7.4): -4.6083136
• Log P: -0.6865317
• 摩尔折射率: 77.7205 cm^3
• 极化性: 30.845705 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.31
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3