7-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 795537
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(cc1)OCCO)CCC2)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H24N2O4/c1-18-12-17(23-16(18)21)7-2-8-19(13-17)11-14-3-5-15(6-4-14)22-10-9-20/h3-6,20H,2,7-13H2,1H3
• InChIKey: QVQRLGXWGPRSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-(2-hydroxyethoxy)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2069563
• LogD (pH = 7.4): 0.540569
• Log P: 1.1495076
• 摩尔折射率: 86.4019 cm^3
• 极化性: 33.86614 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.24
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5