2-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 503313
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C20H27NO4/c1-23-17-4-3-15-11-16(13-25-18(15)12-17)19(22)21-8-2-5-20(14-21)6-9-24-10-7-20/h3-4,12,16H,2,5-11,13-14H2,1H3
• InChIKey: NVICNVJWBQSIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.932245
• LogD (pH = 7.4): 1.9322454
• Log P: 1.9322454
• 摩尔折射率: 95.1575 cm^3
• 极化性: 37.183933 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: 2.43
• LOG S: -3.79
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2