N-[2-(3-ethylphenoxy)ethyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 468583
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(C(=O)N(CCOc2cc(ccc2)CC)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)C1CC2(CN1C)CCNCC2)C
• InChI: InChI=1S/C21H33N3O2/c1-4-17-6-5-7-18(14-17)26-13-12-23(2)20(25)19-15-21(16-24(19)3)8-10-22-11-9-21/h5-7,14,19,22H,4,8-13,15-16H2,1-3H3
• InChIKey: OMWPCPHBQBZABG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8949032
• LogD (pH = 7.4): -1.6547323
• Log P: 2.131385
• 摩尔折射率: 105.2689 cm^3
• 极化性: 41.358845 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6