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

• ChemBase编号: 329016
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccn1c1ncccn1)OCc1ccccc1
• InChI: InChI=1S/C26H29N5O4/c1-34-24(33)22-17-23(32)31(35-19-20-7-3-2-4-8-20)26(22)10-15-29(16-11-26)18-21-9-5-14-30(21)25-27-12-6-13-28-25/h2-9,12-14,22H,10-11,15-19H2,1H3
• InChIKey: LOYNJUPINNYVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-2-oxo-8-{[1-(pyrimidin-2-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-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-2-oxo-8-{[1-(2-pyrimidinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0019476161
• LogD (pH = 7.4): 1.7458605
• Log P: 2.3560321
• 摩尔折射率: 140.1659 cm^3
• 极化性: 50.292805 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.51
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8