7-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 650552
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc3c(c1)CCCC3)COCC2
• InChI: InChI=1S/C19H25NO2/c21-18-7-8-19(9-10-22-14-19)13-20(18)12-15-5-6-16-3-1-2-4-17(16)11-15/h5-6,11H,1-4,7-10,12-14H2
• InChIKey: DRXKKDOKVJMMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8971589
• LogD (pH = 7.4): 2.8971589
• Log P: 2.8971589
• 摩尔折射率: 87.5144 cm^3
• 极化性: 33.822533 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.84
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2