(2S,4R)-4-amino-1-(1,4-dimethylpiperidine-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 422271
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)C1(CCN(CC1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1(C)CCN(CC1)C)N)CC
• InChI: InChI=1S/C17H32N4O2/c1-5-20(6-2)15(22)14-11-13(18)12-21(14)16(23)17(3)7-9-19(4)10-8-17/h13-14H,5-12,18H2,1-4H3/t13-,14+/m1/s1
• InChIKey: DMKHCOAXUULULF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.406382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.45714
• LogD (pH = 7.4): -3.6370997
• Log P: -0.34511298
• 摩尔折射率: 91.9457 cm^3
• 极化性: 36.0558 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.92
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4