(3R,4S)-4-{4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 338365
• 分子式: C14H21ClN2O3
• 平均质量: 300.78114
• 单一同位素质量: 300.12407022
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2oc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(o1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H21ClN2O3/c15-14-3-2-11(20-14)8-16-4-1-5-17(7-6-16)12-9-19-10-13(12)18/h2-3,12-13,18H,1,4-10H2/t12-,13-/m0/s1
• InChIKey: NGYGQVBEKPUALH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(5-chloro-2-furyl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Log P: 0.41195557
• 摩尔折射率: 77.4202 cm^3
• 极化性: 30.511223 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.744337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1740696
• LogD (pH = 7.4): -0.39204344

Provided by Chembridge

• Log P: 1.58
• LOG S: -1.74
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1