cyclopentyl 4-({3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carbonyl}amino)benzoate

• ChemBase编号: 382264
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H28N2O5/c24-17-13-21(27-14-17)9-11-23(12-10-21)20(26)22-16-7-5-15(6-8-16)19(25)28-18-3-1-2-4-18/h5-8,17-18,24H,1-4,9-14H2,(H,22,26)
• InChIKey: FIMMUVPXGDSYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carbonyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-{3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carbonylamino}benzoate
• 别名: cyclopentyl 4-{[(3-hydroxy-1-oxa-8-azaspiro[4.5]dec-8-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.63802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8259963
• LogD (pH = 7.4): 1.8259939
• Log P: 1.8259963
• 摩尔折射率: 105.0536 cm^3
• 极化性: 40.19019 Å^3
• 极化表面积: 88.1 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.42
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4