1-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 630764
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(scc(c1)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1)C(=O)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-12(19)16-7-13(11-22-16)8-17-3-2-4-18(6-5-17)14-9-21-10-15(14)20/h7,11,14-15,20H,2-6,8-10H2,1H3/t14-,15-/m0/s1
• InChIKey: SLYJXLFNFZEHGK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 13.7158785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6785656
• LogD (pH = 7.4): 0.031364635
• Log P: 0.5031825
• 摩尔折射率: 87.5161 cm^3
• 极化性: 34.073887 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4