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

• ChemBase编号: 649332
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(Oc3ccc(Cl)cc3)ccc1)CCC2)C
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C21H23ClN2O3/c1-23-14-21(27-20(23)25)10-3-11-24(15-21)13-16-4-2-5-19(12-16)26-18-8-6-17(22)7-9-18/h2,4-9,12H,3,10-11,13-15H2,1H3
• InChIKey: KKWKQAFOVVQEPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.809748
• LogD (pH = 7.4): 3.5439777
• Log P: 4.1016126
• 摩尔折射率: 104.692 cm^3
• 极化性: 41.058353 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4