8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 426246
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC2(OCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H29NO3/c1-24-18-7-5-17(6-8-18)21(10-2-3-11-21)19(23)22-14-12-20(13-15-22)9-4-16-25-20/h5-8H,2-4,9-16H2,1H3
• InChIKey: KXHBJOXNFSIXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9088962
• LogD (pH = 7.4): 2.9088967
• Log P: 2.9088967
• 摩尔折射率: 97.8258 cm^3
• 极化性: 38.337376 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3