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

• ChemBase编号: 451650
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1nccn1C
• InChI: InChI=1S/C17H30N4O2/c1-19-7-4-18-17(19)11-21-9-15(16(10-21)13-23)8-20-5-2-14(12-22)3-6-20/h4,7,14-16,22-23H,2-3,5-6,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: KJCQDYNWOUENLG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2742963
• LogD (pH = 7.4): -3.362913
• Log P: -1.0740787
• 摩尔折射率: 92.1923 cm^3
• 极化性: 35.678593 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: 0.17
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6