[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 780632
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1nccn1C)C
• InChI: InChI=1S/C15H28N4O2/c1-17(6-7-21-3)8-13-9-19(10-14(13)12-20)11-15-16-4-5-18(15)2/h4-5,13-14,20H,6-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: HLASDINQCXNRAD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0376353
• LogD (pH = 7.4): -2.881097
• Log P: -0.8997145
• 摩尔折射率: 84.6935 cm^3
• 极化性: 32.79678 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.58
• LOG S: 0.53
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8