N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 417020
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C12(C(C1)C(=O)N(Cc1c(OCC)cccc1)CCO)CC2
• Canonical SMILES: OCCN(C(=O)C1CC21CC2)Cc1ccccc1OCC
• InChI: InChI=1S/C17H23NO3/c1-2-21-15-6-4-3-5-13(15)12-18(9-10-19)16(20)14-11-17(14)7-8-17/h3-6,14,19H,2,7-12H2,1H3
• InChIKey: VMAQULBAMOSRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5537078
• LogD (pH = 7.4): 1.5537081
• Log P: 1.5537081
• 摩尔折射率: 80.9967 cm^3
• 极化性: 31.629484 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7