5-(3,5-dimethyladamantane-1-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase编号: 510657
• 分子式: C20H27NOS
• 平均质量: 329.49948
• 单一同位素质量: 329.18133549
• SMILES: C12(C(=O)N3Cc4c(scc4)CC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H27NOS/c1-18-7-14-8-19(2,11-18)13-20(9-14,12-18)17(22)21-5-3-16-15(10-21)4-6-23-16/h4,6,14H,3,5,7-13H2,1-2H3
• InChIKey: HLFWBOWLHXQQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyladamantane-1-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC传统名: 5-(3,5-dimethyladamantane-1-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine
• 别名: 5-[(3,5-dimethyl-1-adamantyl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2974567
• LogD (pH = 7.4): 4.297522
• Log P: 4.297523
• 摩尔折射率: 93.8766 cm^3
• 极化性: 36.730446 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.0
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1