ethyl 2-[(2-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)amino]acetate

• ChemBase编号: 754038
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N1CCC2(CC1)CCOCC2
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H28N2O4/c1-2-26-18(23)15-21-17-6-4-3-5-16(17)19(24)22-11-7-20(8-12-22)9-13-25-14-10-20/h3-6,21H,2,7-15H2,1H3
• InChIKey: UKBLVRVKCSIOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(2-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)amino]acetate
• 别名: ethyl {[2-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)phenyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 13.365315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9896176
• LogD (pH = 7.4): 1.9896172
• Log P: 1.9896177
• 摩尔折射率: 101.4409 cm^3
• 极化性: 38.260452 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6