N-(furan-2-ylmethyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 313794
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(Cc1ccc(Oc3ncccn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)NCc1ccco1
• InChI: InChI=1S/C24H26N4O3/c29-22(27-16-20-3-1-14-30-20)21-15-24(21)8-12-28(13-9-24)17-18-4-6-19(7-5-18)31-23-25-10-2-11-26-23/h1-7,10-11,14,21H,8-9,12-13,15-17H2,(H,27,29)
• InChIKey: NVFYWZGWRRPZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-furylmethyl)-6-[4-(2-pyrimidinyloxy)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.630677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26713246
• LogD (pH = 7.4): 1.4915909
• Log P: 2.5681095
• 摩尔折射率: 116.7776 cm^3
• 极化性: 45.022144 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.53
• LOG S: -3.35
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7