[(2S,4R)-4-(dimethylamino)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 608027
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1[nH]c(nc1C)CC)N(C)C
• InChI: InChI=1S/C14H26N4O/c1-5-14-15-10(2)13(16-14)8-18-7-11(17(3)4)6-12(18)9-19/h11-12,19H,5-9H2,1-4H3,(H,15,16)/t11-,12+/m1/s1
• InChIKey: XKVRSORVVVXDDO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.374666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4352775
• LogD (pH = 7.4): -1.8962902
• Log P: 0.007655876
• 摩尔折射率: 77.6403 cm^3
• 极化性: 30.185307 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 0.52
• LOG S: -0.58
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5