6-oxo-N-[2-(thiophen-2-yl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 466252
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: C12(C(=O)NCCC2)CN(C(=O)NCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)NCCc1cccs1
• InChI: InChI=1S/C15H21N3O2S/c19-13-15(5-2-7-16-13)6-9-18(11-15)14(20)17-8-4-12-3-1-10-21-12/h1,3,10H,2,4-9,11H2,(H,16,19)(H,17,20)
• InChIKey: TXUOUIILMZJMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(thiophen-2-yl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(thiophen-2-yl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 6-oxo-N-[2-(2-thienyl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.296452
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9614428
• LogD (pH = 7.4): 0.96144295
• Log P: 0.961443
• 摩尔折射率: 81.9168 cm^3
• 极化性: 31.376623 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3