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

• ChemBase编号: 422924
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCO)C1NCC2(C1)CCNCC2
• Canonical SMILES: OCCN(C(=O)C1NCC2(C1)CCNCC2)Cc1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-15-4-2-3-5-16(15)13-22(10-11-23)18(24)17-12-19(14-21-17)6-8-20-9-7-19/h2-5,17,20-21,23H,6-14H2,1H3
• InChIKey: PABVZNNRQGHOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.7490277
• LogD (pH = 7.4): -4.4863653
• Log P: 0.69409007
• 摩尔折射率: 95.7259 cm^3
• 极化性: 37.61259 Å^3
• 极化表面积: 64.6 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: 1.05
• LOG S: -2.51
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5