4-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}azepan-4-ol

• ChemBase编号: 719875
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1[nH]c2c(c1)scc2)C
• InChI: InChI=1S/C16H23N3O2S/c1-18(2)11-16(21)5-3-7-19(8-6-16)15(20)13-10-14-12(17-13)4-9-22-14/h4,9-10,17,21H,3,5-8,11H2,1-2H3
• InChIKey: IKCLUNMVZDHWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 9.901909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3212116
• LogD (pH = 7.4): -0.8139052
• Log P: 0.5078429
• 摩尔折射率: 89.0613 cm^3
• 极化性: 35.0067 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.14
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3