(2S,4S)-4-amino-N,N-diethyl-1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 332561
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C(=O)c2c(nc[nH]2)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1[nH]cnc1C)N)CC
• InChI: InChI=1S/C14H23N5O2/c1-4-18(5-2)13(20)11-6-10(15)7-19(11)14(21)12-9(3)16-8-17-12/h8,10-11H,4-7,15H2,1-3H3,(H,16,17)/t10-,11-/m0/s1
• InChIKey: LZSYJMWORAPZQS-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.909401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.669167
• LogD (pH = 7.4): -3.3402996
• Log P: -1.7040584
• 摩尔折射率: 79.8127 cm^3
• 极化性: 30.368 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.49
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4