N-[2-(4-ethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 828386
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1C(C(=O)NCCc2ccc(cc2)OCC)CC2(C1)CCNCC2
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C19H29N3O2/c1-2-24-16-5-3-15(4-6-16)7-10-21-18(23)17-13-19(14-22-17)8-11-20-12-9-19/h3-6,17,20,22H,2,7-14H2,1H3,(H,21,23)
• InChIKey: YVMDYXSMEDUXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(4-ethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4-ethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.611588
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.305892
• LogD (pH = 7.4): -4.016413
• Log P: 1.1348925
• 摩尔折射率: 95.4625 cm^3
• 极化性: 37.74823 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6