(2S,4R)-4-amino-N,N-diethyl-1-[2-(pyridin-4-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 586552
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccncc1)N)CC
• InChI: InChI=1S/C16H24N4O2/c1-3-19(4-2)16(22)14-10-13(17)11-20(14)15(21)9-12-5-7-18-8-6-12/h5-8,13-14H,3-4,9-11,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XVYIKUOSQSITAP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[2-(pyridin-4-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[2-(pyridin-4-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(pyridin-4-ylacetyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8241198
• LogD (pH = 7.4): -2.5106833
• Log P: -0.77108574
• 摩尔折射率: 84.2834 cm^3
• 极化性: 32.904682 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -0.74
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5