N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 459703
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H26N2O3/c1-15(2)13-23-17-7-5-6-16(12-17)20-18(22)21-10-11-24-19(14-21)8-3-4-9-19/h5-7,12H,1,3-4,8-11,13-14H2,2H3,(H,20,22)
• InChIKey: NJORLSZBMNZQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.974095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2016728
• LogD (pH = 7.4): 3.2016716
• Log P: 3.2016728
• 摩尔折射率: 94.6763 cm^3
• 极化性: 36.269638 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.73
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4