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

• ChemBase编号: 326048
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(c(ccs1)C)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C15H24N2O2S/c1-12-3-8-20-15(12)9-16-4-2-5-17(7-6-16)13-10-19-11-14(13)18/h3,8,13-14,18H,2,4-7,9-11H2,1H3/t13-,14-/m0/s1
• InChIKey: KQOSLPRZXIWEEI-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8486687
• LogD (pH = 7.4): -0.26236317
• Log P: 1.4589564
• 摩尔折射率: 82.1545 cm^3
• 极化性: 32.06357 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3