(2S,4S)-4-amino-N,N-diethyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 555909
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1c(nc[nH]1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]cnc1C)N)CC
• InChI: InChI=1S/C14H25N5O/c1-4-18(5-2)14(20)13-6-11(15)7-19(13)8-12-10(3)16-9-17-12/h9,11,13H,4-8,15H2,1-3H3,(H,16,17)/t11-,13-/m0/s1
• InChIKey: ACABRIHZHKQYGC-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7248025
• LogD (pH = 7.4): -2.9411633
• Log P: -0.95727307
• 摩尔折射率: 79.4836 cm^3
• 极化性: 30.855211 Å^3
• 极化表面积: 78.25 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: 0.07
• LOG S: -2.61
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5