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

• ChemBase编号: 836509
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C(=O)c2n(ccn2)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)c1nccn1C)N)CC
• InChI: InChI=1S/C14H23N5O2/c1-4-18(5-2)13(20)11-8-10(15)9-19(11)14(21)12-16-6-7-17(12)3/h6-7,10-11H,4-5,8-9,15H2,1-3H3/t10-,11+/m1/s1
• InChIKey: UHUIEWLMXHRZAM-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.39001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9920578
• LogD (pH = 7.4): -2.788372
• Log P: -1.0508277
• 摩尔折射率: 79.7176 cm^3
• 极化性: 30.367317 Å^3
• 极化表面积: 84.46 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: 1
• Log P: -1.6
• LOG S: -1.28
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4