methyl 3-methoxy-5-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}benzoate

• ChemBase编号: 669617
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OC)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C18H22N2O6/c1-24-14-9-12(8-13(10-14)16(22)25-2)15(21)20-6-3-4-18(5-7-20)11-19-17(23)26-18/h8-10H,3-7,11H2,1-2H3,(H,19,23)
• InChIKey: QXBBQKDZUCKKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methoxy-5-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}benzoate
• IUPAC传统名: methyl 3-methoxy-5-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}benzoate
• 别名: methyl 3-methoxy-5-[(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.346041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0359657
• LogD (pH = 7.4): 1.0359615
• Log P: 1.0359659
• 摩尔折射率: 92.4327 cm^3
• 极化性: 35.39293 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 4