N-(3,5-dimethylphenyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 407731
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(Cc1ccc(Oc3ncccn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H30N4O2/c1-19-14-20(2)16-22(15-19)30-25(32)24-17-27(24)8-12-31(13-9-27)18-21-4-6-23(7-5-21)33-26-28-10-3-11-29-26/h3-7,10-11,14-16,24H,8-9,12-13,17-18H2,1-2H3,(H,30,32)
• InChIKey: LPIBFJPCLIHEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[4-(2-pyrimidinyloxy)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9925591
• LogD (pH = 7.4): 3.7512827
• Log P: 4.827801
• 摩尔折射率: 131.4149 cm^3
• 极化性: 49.838524 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.58
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6