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

• ChemBase编号: 523461
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)NCc1cccs1
• InChI: InChI=1S/C19H27N3O2S/c23-17-19(7-3-9-21(17)13-15-4-1-5-15)8-10-22(14-19)18(24)20-12-16-6-2-11-25-16/h2,6,11,15H,1,3-5,7-10,12-14H2,(H,20,24)
• InChIKey: NSUSXJRBFISEDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.989311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1216025
• LogD (pH = 7.4): 2.1216037
• Log P: 2.1216037
• 摩尔折射率: 98.4911 cm^3
• 极化性: 37.99401 Å^3
• 极化表面积: 52.65 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: 2.46
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4