(2S,4R)-4-amino-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 556339
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)N)CC
• InChI: InChI=1S/C15H24N4O/c1-3-18(4-2)15(20)14-8-13(16)11-19(14)10-12-6-5-7-17-9-12/h5-7,9,13-14H,3-4,8,10-11,16H2,1-2H3/t13-,14+/m1/s1
• InChIKey: CRTUVMMJFRCHNJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2194943
• LogD (pH = 7.4): -2.0494187
• Log P: -0.10784677
• 摩尔折射率: 79.9029 cm^3
• 极化性: 31.374237 Å^3
• 极化表面积: 62.46 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: 0.52
• LOG S: -0.36
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5