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

• ChemBase编号: 824227
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1ccc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1NCC2(C1)CCNCC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-4-6-18(7-5-17)15-24(12-3-13-26-2)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: RGUUHAKXHAROPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0459456
• LogD (pH = 7.4): -3.7833292
• Log P: 1.3971763
• 摩尔折射率: 105.3425 cm^3
• 极化性: 41.371857 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7