7-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 459478
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(cc(cc1C)O)C)CCC2)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H24N2O3/c1-12-7-14(20)8-13(2)15(12)9-19-6-4-5-17(11-19)10-18(3)16(21)22-17/h7-8,20H,4-6,9-11H2,1-3H3
• InChIKey: SGJZASHDCBRSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(4-hydroxy-2,6-dimethylbenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.742611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4136027
• LogD (pH = 7.4): 2.1491191
• Log P: 2.619016
• 摩尔折射率: 85.7097 cm^3
• 极化性: 33.00652 Å^3
• 极化表面积: 53.01 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: 2.07
• LOG S: -1.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2