N-[2-(3,5-dimethylphenoxy)ethyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 419151
• 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(cc(c2)C)C)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H33N3O2/c1-16-11-17(2)13-18(12-16)26-10-9-23(3)20(25)19-14-21(15-24(19)4)5-7-22-8-6-21/h11-13,19,22H,5-10,14-15H2,1-4H3
• InChIKey: GHZAJGDHOUEMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(3,5-dimethylphenoxy)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): -3.8260505
• LogD (pH = 7.4): -1.5858796
• Log P: 2.200238
• 摩尔折射率: 105.7091 cm^3
• 极化性: 41.28172 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5