8-(pyrimidin-2-yl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 534940
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c1(ncc(CN2C3(CCN(c4ncccn4)CC3)CCC2)cn1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C21H29N7/c1-2-11-26(10-1)20-24-15-18(16-25-20)17-28-12-3-5-21(28)6-13-27(14-7-21)19-22-8-4-9-23-19/h4,8-9,15-16H,1-3,5-7,10-14,17H2
• InChIKey: HZKJPHVNKCTWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(pyrimidin-2-yl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(pyrimidin-2-yl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane
• 别名: 8-(2-pyrimidinyl)-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.71068925
• LogD (pH = 7.4): 1.037525
• Log P: 2.1865277
• 摩尔折射率: 113.1711 cm^3
• 极化性: 41.8999 Å^3
• 极化表面积: 61.28 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.38
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4