2-cyclopentyl-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 481196
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(=O)c(co1)OC)CCC2)C1CCCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-19-13-27-17(11-18(19)24)12-22-10-4-8-21(14-22)9-7-20(25)23(15-21)16-5-2-3-6-16/h11,13,16H,2-10,12,14-15H2,1H3
• InChIKey: COIPNKBRPCMHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[(5-methoxy-4-oxopyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 40.214935 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2881129
• LogD (pH = 7.4): 1.593233
• Log P: 1.7162446
• 摩尔折射率: 105.165 cm^3

Provided by Chembridge

• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78