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

• ChemBase编号: 818970
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1nc[nH]c1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H28N4O/c21-12-15-10-20(11-16-7-17-13-18-16)9-14(15)8-19-5-3-1-2-4-6-19/h7,13-15,21H,1-6,8-12H2,(H,17,18)/t14-,15-/m1/s1
• InChIKey: PAOWGMVNXPBOSH-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2283316
• LogD (pH = 7.4): -2.6770165
• Log P: 0.22682512
• 摩尔折射率: 85.6471 cm^3
• 极化性: 33.2946 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 0.16
• LOG S: -0.46
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5