N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

• ChemBase编号: 827281
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(CC1=C(CCC1=O)c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C22H27NO4/c24-20-7-6-18(16-4-2-1-3-5-16)19(20)14-21(25)23-17-8-11-27-22(15-17)9-12-26-13-10-22/h1-5,17H,6-15H2,(H,23,25)
• InChIKey: PTFRTZQBLXCOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.522469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3400993
• LogD (pH = 7.4): 1.3400995
• Log P: 1.3400995
• 摩尔折射率: 103.2997 cm^3
• 极化性: 40.10535 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.03
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4