(2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 475714
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cnc(Cl)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(nc1)Cl)N)CC
• InChI: InChI=1S/C15H23ClN4O/c1-3-19(4-2)15(21)13-7-12(17)10-20(13)9-11-5-6-14(16)18-8-11/h5-6,8,12-13H,3-4,7,9-10,17H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MZNRYXQOKAOFLI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.277755
• LogD (pH = 7.4): -1.2207848
• Log P: 0.7163751
• 摩尔折射率: 85.769 cm^3
• 极化性: 33.30762 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: 1.32
• LOG S: -2.59
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5