N-tert-butyl-2-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)acetamide

• ChemBase编号: 704380
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(CC2(OCC1)CCCC2)Cc1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C21H32N2O3/c1-20(2,3)22-19(24)15-25-18-8-6-17(7-9-18)14-23-12-13-26-21(16-23)10-4-5-11-21/h6-9H,4-5,10-16H2,1-3H3,(H,22,24)
• InChIKey: PMCMSSLAWMTFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-[4-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.916148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6993066
• LogD (pH = 7.4): 2.366248
• Log P: 2.7656178
• 摩尔折射率: 103.0503 cm^3
• 极化性: 40.59251 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6