(2S,4R)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 314796
• 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)NCC)C[C@H](C1)N)Cc1ncc(cc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cn1)CC)N
• InChI: InChI=1S/C15H24N4O/c1-3-11-5-6-13(18-8-11)10-19-9-12(16)7-14(19)15(20)17-4-2/h5-6,8,12,14H,3-4,7,9-10,16H2,1-2H3,(H,17,20)/t12-,14+/m1/s1
• InChIKey: KYKAEAXHBBGKER-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3551235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.686176
• LogD (pH = 7.4): -1.5864913
• Log P: 0.35113117
• 摩尔折射率: 79.3776 cm^3
• 极化性: 31.297081 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 0.59
• LOG S: -0.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5