6-(2,2-dimethylpropyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 339992
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(CC(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC(C)(C)C)NCc1cccs1
• InChI: InChI=1S/C18H28N2OS/c1-17(2,3)13-20-8-6-18(7-9-20)11-15(18)16(21)19-12-14-5-4-10-22-14/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,19,21)
• InChIKey: HZINEHSMKSTCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,2-dimethylpropyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,2-dimethylpropyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,2-dimethylpropyl)-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.740005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.339174
• LogD (pH = 7.4): 0.8891052
• Log P: 3.0630124
• 摩尔折射率: 91.9552 cm^3
• 极化性: 36.034714 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5