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

• ChemBase编号: 341072
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C1(=O)C2(CN(Cc3ncccn3)CC2)CCCN1C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ncccn1)C1CCCC1
• InChI: InChI=1S/C18H26N4O/c23-17-18(7-3-11-22(17)15-5-1-2-6-15)8-12-21(14-18)13-16-19-9-4-10-20-16/h4,9-10,15H,1-3,5-8,11-14H2
• InChIKey: XMLWHCVZEOGGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.5605986
• Log P: 1.7265451
• 摩尔折射率: 89.8018 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: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15066504

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.14
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0