8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 453638
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: O1c2c(CC1(C)C)cc(CN1CCC3(OCC(C3)O)CC1)cc2
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H27NO3/c1-18(2)10-15-9-14(3-4-17(15)23-18)12-20-7-5-19(6-8-20)11-16(21)13-22-19/h3-4,9,16,21H,5-8,10-13H2,1-2H3
• InChIKey: ORDFCFZDAQMBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.200801
• LogD (pH = 7.4): 0.5574834
• Log P: 1.6370661
• 摩尔折射率: 90.6545 cm^3
• 极化性: 35.51212 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 3.86
• LOG S: -3.8
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2