8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 564169
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1cccc(c1)Oc1ccccc1)CCCO2
• InChI: InChI=1S/C22H25NO3/c24-21-10-12-22(11-5-15-25-22)13-14-23(21)17-18-6-4-9-20(16-18)26-19-7-2-1-3-8-19/h1-4,6-9,16H,5,10-15,17H2
• InChIKey: RVIKZKFDFMBDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(3-phenoxybenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2711444
• LogD (pH = 7.4): 3.2711446
• Log P: 3.2711446
• 摩尔折射率: 101.0177 cm^3
• 极化性: 39.511868 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.16
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4