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

• ChemBase编号: 631063
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C17H21N3O4/c1-24-15(22)12-4-2-3-5-13(12)19-16(23)20-8-6-17(7-9-20)10-14(21)18-11-17/h2-5H,6-11H2,1H3,(H,18,21)(H,19,23)
• InChIKey: RJOGJDYWCWRMOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.81089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1945381
• LogD (pH = 7.4): 1.1945224
• Log P: 1.1945384
• 摩尔折射率: 89.0808 cm^3
• 极化性: 33.464645 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.03
• LOG S: -2.96
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3