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

• ChemBase编号: 660814
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1cccn1c1cccnc1)C(=O)OC
• InChI: InChI=1S/C21H26N4O4/c1-28-20(27)18-13-19(26)25(29-2)21(18)7-11-23(12-8-21)15-17-6-4-10-24(17)16-5-3-9-22-14-16/h3-6,9-10,14,18H,7-8,11-13,15H2,1-2H3
• InChIKey: MDJWGVWFVOFIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-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-methoxy-2-oxo-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-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: 18.876966
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9777428
• LogD (pH = 7.4): -0.092733905
• Log P: 0.658611
• 摩尔折射率: 116.7861 cm^3
• 极化性: 42.256985 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.57
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6