N-[2-(2,4,6-trimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 529364
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1C(C(=O)NCCOc2c(cc(cc2C)C)C)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C20H31N3O2/c1-14-10-15(2)18(16(3)11-14)25-9-8-22-19(24)17-12-20(13-23-17)4-6-21-7-5-20/h10-11,17,21,23H,4-9,12-13H2,1-3H3,(H,22,24)
• InChIKey: PIUWKOOGAQOVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4,6-trimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(2,4,6-trimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(mesityloxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666618
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.3338447
• LogD (pH = 7.4): -3.0443165
• Log P: 2.1069353
• 摩尔折射率: 100.5589 cm^3
• 极化性: 39.361835 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5