N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 853510
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C19H26N2O3/c1-21(15-8-3-2-4-9-15)13-7-12-20-18(23)16-14-17(22)24-19(16)10-5-6-11-19/h2-4,8-9,16H,5-7,10-14H2,1H3,(H,20,23)
• InChIKey: CMBBVTFNPJGANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.807469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9249731
• LogD (pH = 7.4): 2.188483
• Log P: 2.1931317
• 摩尔折射率: 92.7987 cm^3
• 极化性: 35.92903 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6