1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 777139
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)Cn2c(ncc2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cn1ccnc1C
• InChI: InChI=1S/C16H26N4O2/c1-13-17-4-7-19(13)11-16(22)20-9-14(15(10-20)12-21)8-18-5-2-3-6-18/h4,7,14-15,21H,2-3,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: SOXIIRDLWOEILV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
• 别名: [(3R*,4R*)-1-[(2-methyl-1H-imidazol-1-yl)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5922155
• LogD (pH = 7.4): -3.475886
• Log P: -1.2200472
• 摩尔折射率: 85.4622 cm^3
• 极化性: 32.91437 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: -0.82
• LOG S: -2.04
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5