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

• ChemBase编号: 435610
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccn1c1cccnc1)OCc1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-34-26(33)24-17-25(32)31(35-20-21-7-3-2-4-8-21)27(24)11-15-29(16-12-27)19-23-10-6-14-30(23)22-9-5-13-28-18-22/h2-10,13-14,18,24H,11-12,15-17,19-20H2,1H3
• InChIKey: PDIPTRWESIEPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-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-(benzyloxy)-2-oxo-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-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: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25326943
• LogD (pH = 7.4): 1.6317395
• Log P: 2.383084
• 摩尔折射率: 141.3987 cm^3
• 极化性: 51.833748 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.64
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8