7-(cyclobutylmethyl)-2-(pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 348126
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2ncccn2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ncccn1)CC1CCC1
• InChI: InChI=1S/C18H26N4O/c23-17-18(6-2-10-22(17)12-15-4-1-5-15)7-11-21(14-18)13-16-19-8-3-9-20-16/h3,8-9,15H,1-2,4-7,10-14H2
• InChIKey: ZGIISGMWJJWPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0031260606
• LogD (pH = 7.4): 1.4404889
• Log P: 1.6239814
• 摩尔折射率: 89.9316 cm^3
• 极化性: 34.86711 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4