N-(2-hydroxy-2-phenylethyl)-N-methylspiro[2.3]hexane-1-carboxamide

• ChemBase编号: 424779
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: C1(C2(C1)CCC2)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)C1CC21CCC2)C
• InChI: InChI=1S/C16H21NO2/c1-17(11-14(18)12-6-3-2-4-7-12)15(19)13-10-16(13)8-5-9-16/h2-4,6-7,13-14,18H,5,8-11H2,1H3
• InChIKey: AAGAPKCICGTHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methylspiro[2.3]hexane-1-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methylspiro[2.3]hexane-1-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methylspiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.093163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8589067
• LogD (pH = 7.4): 1.8589071
• Log P: 1.8589072
• 摩尔折射率: 74.0561 cm^3
• 极化性: 29.10735 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: 1.79
• LOG S: -3.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4