N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 655543
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NCc2ccc(cc2)OCCOC)CC2(C1)CCNCC2)C
• Canonical SMILES: COCCOc1ccc(cc1)CNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C20H31N3O3/c1-23-15-20(7-9-21-10-8-20)13-18(23)19(24)22-14-16-3-5-17(6-4-16)26-12-11-25-2/h3-6,18,21H,7-15H2,1-2H3,(H,22,24)
• InChIKey: LZGVMKJJTUICEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[4-(2-methoxyethoxy)benzyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.229956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1218944
• LogD (pH = 7.4): -2.8744113
• Log P: 0.8254958
• 摩尔折射率: 102.2971 cm^3
• 极化性: 40.27851 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.22
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7