methyl 1-ethoxy-2-oxo-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 333051
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cccn1c1cccnc1)C(=O)OC
• InChI: InChI=1S/C22H28N4O4/c1-3-30-26-20(27)14-19(21(28)29-2)22(26)8-12-24(13-9-22)16-18-7-5-11-25(18)17-6-4-10-23-15-17/h4-7,10-11,15,19H,3,8-9,12-14,16H2,1-2H3
• InChIKey: SFJVGRGCZLLVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6209347
• LogD (pH = 7.4): 0.26407418
• Log P: 1.015419
• 摩尔折射率: 121.5347 cm^3
• 极化性: 44.095093 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.12
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7