3-methyl-2-oxo-N-phenyl-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 453065
• 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)CCN(C(=O)Nc1ccccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-18-12-16(22-15(18)21)8-5-10-19(11-9-16)14(20)17-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,20)
• InChIKey: OCJAOIZKCTXJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-oxo-N-phenyl-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: 3-methyl-2-oxo-N-phenyl-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: 3-methyl-2-oxo-N-phenyl-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424237
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4673609
• LogD (pH = 7.4): 1.4673604
• Log P: 1.4673609
• 摩尔折射率: 83.3022 cm^3
• 极化性: 31.546427 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1