2-{[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]formamido}acetamide

• ChemBase编号: 673360
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1([C@@H]2[C@@H](C(=O)NCC(=O)N)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)[C@H]1CN(C[C@@H]1C(=O)NCC(=O)N)C
• InChI: InChI=1S/C14H23N5O2/c1-4-12-17-8(2)13(18-12)9-6-19(3)7-10(9)14(21)16-5-11(15)20/h9-10H,4-7H2,1-3H3,(H2,15,20)(H,16,21)(H,17,18)/t9-,10-/m0/s1
• InChIKey: RQCJHZLDCSAMQF-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]formamido}acetamide
• IUPAC传统名: 2-{[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidin-3-yl]formamido}acetamide
• 别名: (3R*,4R*)-N-(2-amino-2-oxoethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.014214
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.8105636
• LogD (pH = 7.4): -3.4391117
• Log P: -1.796679
• 摩尔折射率: 79.3539 cm^3
• 极化性: 30.494446 Å^3
• 极化表面积: 104.11 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: -1.76
• LOG S: -1.15
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5