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

• ChemBase编号: 859911
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1n(c3ncccc3)ccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1cccn1c1ccccn1)C(=O)OC
• InChI: InChI=1S/C23H30N4O5/c1-30-14-15-32-27-21(28)16-19(22(29)31-2)23(27)8-12-25(13-9-23)17-18-6-5-11-26(18)20-7-3-4-10-24-20/h3-7,10-11,19H,8-9,12-17H2,1-2H3
• InChIKey: YIPMKEOZJRNIEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2889414
• LogD (pH = 7.4): 0.48093906
• Log P: 1.2060931
• 摩尔折射率: 128.1431 cm^3
• 极化性: 45.98633 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.9
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 9