methyl 2-chloro-5-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}amino)benzoate

• ChemBase编号: 530849
• 分子式: C16H18ClN3O5
• 平均质量: 367.78422
• 单一同位素质量: 367.09349837
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H18ClN3O5/c1-24-13(21)11-8-10(2-3-12(11)17)19-14(22)20-6-4-16(5-7-20)9-18-15(23)25-16/h2-3,8H,4-7,9H2,1H3,(H,18,23)(H,19,22)
• InChIKey: GTGKFJDEYAJRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-5-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonylamino}benzoate
• 别名: methyl 2-chloro-5-{[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.420107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3338437
• LogD (pH = 7.4): 1.33384
• Log P: 1.3338437
• 摩尔折射率: 90.591 cm^3
• 极化性: 34.329254 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 3