7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 647014
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: O1c2c(CC1(C)C)cc(CN1CC3(COCC3)CCC1)cc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C19H27NO2/c1-18(2)11-16-10-15(4-5-17(16)22-18)12-20-8-3-6-19(13-20)7-9-21-14-19/h4-5,10H,3,6-9,11-14H2,1-2H3
• InChIKey: GTQFEGYZBWXYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20670554
• LogD (pH = 7.4): 1.4027585
• Log P: 2.9761739
• 摩尔折射率: 89.2365 cm^3
• 极化性: 34.899776 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.22
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2