N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}adamantane-1-carboxamide

• ChemBase编号: 476079
• 分子式: C17H25N3OS2
• 平均质量: 351.5299
• 单一同位素质量: 351.14390444
• SMILES: C12(C(=O)NCCCSc3sc(nn3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H25N3OS2/c1-11-19-20-16(23-11)22-4-2-3-18-15(21)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,2-10H2,1H3,(H,18,21)
• InChIKey: QQIMAKNYSHBIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}adamantane-1-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}adamantane-1-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7649837
• LogD (pH = 7.4): 2.7649903
• Log P: 2.7649903
• 摩尔折射率: 96.1149 cm^3
• 极化性: 36.9072 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.92
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6