9-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 512079
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H25NO4/c1-22-16-4-5-17-14(11-16)10-15(12-23-17)18(21)20-8-9-24-19(13-20)6-2-3-7-19/h4-5,11,15H,2-3,6-10,12-13H2,1H3
• InChIKey: YRBOQBCIPRBGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-6-oxa-9-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): 2.221392
• LogD (pH = 7.4): 2.2213922
• Log P: 2.2213922
• 摩尔折射率: 89.9738 cm^3
• 极化性: 35.345306 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: 3.14
• LOG S: -4.3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2