N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 465709
• 分子式: C16H19NO2
• 平均质量: 257.32756
• 单一同位素质量: 257.14157885
• SMILES: C12(C(C(=O)N(C3CC3)Cc3ccc(cc3)O)C1)CC2
• Canonical SMILES: O=C(C1CC21CC2)N(C1CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H19NO2/c18-13-5-1-11(2-6-13)10-17(12-3-4-12)15(19)14-9-16(14)7-8-16/h1-2,5-6,12,14,18H,3-4,7-10H2
• InChIKey: PWDVBOHIKMDXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]spiro[2.2]pentane-1-carboxamide
• 别名: N-cyclopropyl-N-(4-hydroxybenzyl)spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2066278
• LogD (pH = 7.4): 2.2031682
• Log P: 2.2066727
• 摩尔折射率: 72.6847 cm^3
• 极化性: 28.364817 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.7
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4