ethyl 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylate

• ChemBase编号: 535552
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C(=O)OCC)ccc1)CCC2)C1CC1
• Canonical SMILES: CCOC(=O)c1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27N3O3/c1-2-26-19(25)16-5-3-6-17(21-16)22-12-4-10-20(13-22)11-9-18(24)23(14-20)15-7-8-15/h3,5-6,15H,2,4,7-14H2,1H3
• InChIKey: QTOYYIWXOUNQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylate
• IUPAC传统名: ethyl 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylate
• 别名: ethyl 6-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5057807
• LogD (pH = 7.4): 2.510169
• Log P: 2.5102253
• 摩尔折射率: 99.2644 cm^3
• 极化性: 37.977104 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5