[(3R,4R)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 603959
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1nccn1CC
• InChI: InChI=1S/C16H28N4O/c1-2-20-8-5-17-16(20)12-19-10-14(15(11-19)13-21)9-18-6-3-4-7-18/h5,8,14-15,21H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: WUSTVAOLENGDNH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3425994
• LogD (pH = 7.4): -2.7293231
• Log P: -0.09013363
• 摩尔折射率: 85.9396 cm^3
• 极化性: 33.213806 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.58
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6