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

• ChemBase编号: 639325
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1nc(c[nH]1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]cc(n1)C)N)CC
• InChI: InChI=1S/C14H23N5O2/c1-4-18(5-2)13(20)11-6-10(15)8-19(11)14(21)12-16-7-9(3)17-12/h7,10-11H,4-6,8,15H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
• InChIKey: YSKSIMHLWZSLCP-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.223834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0845237
• LogD (pH = 7.4): -2.8807433
• Log P: -1.1431336
• 摩尔折射率: 79.4124 cm^3
• 极化性: 30.37203 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: -1.27
• LOG S: -1.56
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4