N-[4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)phenyl]acetamide

• ChemBase编号: 730070
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(NC(=O)C)cc1)CC2)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H21N3O3/c1-12(20)17-14-5-3-13(4-6-14)9-19-8-7-16(11-19)10-18(2)15(21)22-16/h3-6H,7-11H2,1-2H3,(H,17,20)
• InChIKey: QEQBVSBDODEAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)phenyl]acetamide
• 别名: N-{4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.029571
• LogD (pH = 7.4): -0.25994852
• Log P: 0.7176286
• 摩尔折射率: 83.8648 cm^3
• 极化性: 31.92319 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3