8-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 435068
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC2(OCCC2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H25NO4/c1-22-16-5-2-4-14-12-15(13-23-17(14)16)18(21)20-9-7-19(8-10-20)6-3-11-24-19/h2,4-5,15H,3,6-13H2,1H3
• InChIKey: DUEYHSWRAKWXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4521741
• LogD (pH = 7.4): 1.4521742
• Log P: 1.4521742
• 摩尔折射率: 90.5026 cm^3
• 极化性: 35.347717 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.45
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2