6-(thian-4-yl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 716098
• 分子式: C18H26N2OS2
• 平均质量: 350.54184
• 单一同位素质量: 350.14865546
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(CC2)C1CCSCC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C1CCSCC1)NCc1cccs1
• InChI: InChI=1S/C18H26N2OS2/c21-17(19-13-15-2-1-9-23-15)16-12-18(16)5-7-20(8-6-18)14-3-10-22-11-4-14/h1-2,9,14,16H,3-8,10-13H2,(H,19,21)
• InChIKey: PATVTCPXXIXULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(thian-4-yl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(thian-4-yl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(tetrahydro-2H-thiopyran-4-yl)-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.580128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1349999
• LogD (pH = 7.4): -0.018271547
• Log P: 2.2933686
• 摩尔折射率: 98.266 cm^3
• 极化性: 38.369244 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4