methyl 3-chloro-4-({9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}amino)benzoate

• ChemBase编号: 846134
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C18H23ClN2O4/c1-24-16(22)13-3-4-15(14(19)11-13)20-17(23)21-8-2-5-18(12-21)6-9-25-10-7-18/h3-4,11H,2,5-10,12H2,1H3,(H,20,23)
• InChIKey: LEZVCWKAEVFYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-({9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}amino)benzoate
• IUPAC传统名: methyl 3-chloro-4-{9-oxa-2-azaspiro[5.5]undecane-2-carbonylamino}benzoate
• 别名: methyl 3-chloro-4-[(9-oxa-2-azaspiro[5.5]undec-2-ylcarbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 11.686115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7031076
• LogD (pH = 7.4): 2.7030866
• Log P: 2.7031078
• 摩尔折射率: 96.7822 cm^3
• 极化性: 36.682735 Å^3
• 极化表面积: 67.87 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: 2.16
• LOG S: -3.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3