N-cyclopentyl-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 548524
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)NC1CCCC1
• InChI: InChI=1S/C19H31N3O3/c23-17-19(8-3-10-22(17)16-6-12-25-13-7-16)9-11-21(14-19)18(24)20-15-4-1-2-5-15/h15-16H,1-14H2,(H,20,24)
• InChIKey: HYQWEEZYYMDDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-cyclopentyl-6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5749887
• LogD (pH = 7.4): 0.5749913
• Log P: 0.57499135
• 摩尔折射率: 95.3343 cm^3
• 极化性: 37.08381 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2