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

• ChemBase编号: 795231
• 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)NCC)C[C@H](C1)N)Cc1[nH]c(nc1C)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1[nH]c(nc1C)CC)N
• InChI: InChI=1S/C14H25N5O/c1-4-13-17-9(3)11(18-13)8-19-7-10(15)6-12(19)14(20)16-5-2/h10,12H,4-8,15H2,1-3H3,(H,16,20)(H,17,18)/t10-,12+/m1/s1
• InChIKey: RHJCWIGXFPKVTH-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.436888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.8883653
• LogD (pH = 7.4): -2.7679472
• Log P: -0.7141565
• 摩尔折射率: 78.9059 cm^3
• 极化性: 30.777885 Å^3
• 极化表面积: 87.04 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: 3
• Log P: -0.09
• LOG S: -2.47
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5