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

• ChemBase编号: 464326
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)C1NCC2(C1)CCNCC2)CCOC
• InChI: InChI=1S/C21H33N3O3/c1-3-27-18-6-4-17(5-7-18)15-24(12-13-26-2)20(25)19-14-21(16-23-19)8-10-22-11-9-21/h4-7,19,22-23H,3,8-16H2,1-2H3
• InChIKey: IZJAHIACUXJLLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.420186
• LogD (pH = 7.4): -4.157523
• Log P: 1.0229318
• 摩尔折射率: 106.6477 cm^3
• 极化性: 42.11996 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.24
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8