8-{[3-(4-methoxyphenoxy)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 634330
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(Oc3ccc(cc3)OC)ccc1)CC2)C
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C22H26N2O4/c1-23-16-22(28-21(23)25)10-12-24(13-11-22)15-17-4-3-5-20(14-17)27-19-8-6-18(26-2)7-9-19/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: PAGZRXNYDOEWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-methoxyphenoxy)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(4-methoxyphenoxy)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(4-methoxyphenoxy)benzyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27566415
• LogD (pH = 7.4): 2.0494585
• Log P: 2.882494
• 摩尔折射率: 106.5712 cm^3
• 极化性: 41.712402 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.4
• LOG S: -3.88
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5