4-(dimethylamino)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}benzamide

• ChemBase编号: 465824
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)c1ccc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H26N2O3/c1-20(2)16-5-3-14(4-6-16)17(21)19-15-7-10-23-18(13-15)8-11-22-12-9-18/h3-6,15H,7-13H2,1-2H3,(H,19,21)
• InChIKey: JAIMAJNGFVQUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}benzamide
• IUPAC传统名: 4-(dimethylamino)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}benzamide
• 别名: 4-(dimethylamino)-N-1,9-dioxaspiro[5.5]undec-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.804075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.997564
• LogD (pH = 7.4): 1.0016941
• Log P: 1.0017469
• 摩尔折射率: 91.3023 cm^3
• 极化性: 34.488853 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.05
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3