1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 404744
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Cn1ccnc1CC)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-4-13-15-5-6-17(13)9-14(20)18-8-11(16(2)3)7-12(18)10-19/h5-6,11-12,19H,4,7-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: KQUMLTDHUKMBTJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0915165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.500585
• LogD (pH = 7.4): -1.9420959
• Log P: -0.6430433
• 摩尔折射率: 77.2255 cm^3
• 极化性: 29.961958 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.29
• LOG S: -2.8
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5