N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 834217
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1C(C(=O)NCCCc2c(OCCC)cccc2)CC2(C1)CCNCC2
• Canonical SMILES: CCCOc1ccccc1CCCNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C21H33N3O2/c1-2-14-26-19-8-4-3-6-17(19)7-5-11-23-20(25)18-15-21(16-24-18)9-12-22-13-10-21/h3-4,6,8,18,22,24H,2,5,7,9-16H2,1H3,(H,23,25)
• InChIKey: OLAVUSCADFQEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.696196
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.338802
• LogD (pH = 7.4): -3.04933
• Log P: 2.1019835
• 摩尔折射率: 104.5875 cm^3
• 极化性: 41.435146 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8