7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 552668
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CC2(CN(CC2)C)CCC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C16H26N4O/c1-19-7-5-16(12-19)4-3-6-20(13-16)10-14-8-17-15(11-21-2)18-9-14/h8-9H,3-7,10-13H2,1-2H3
• InChIKey: GTMXWJLJFUZHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7867706
• LogD (pH = 7.4): -1.4242176
• Log P: 0.8317547
• 摩尔折射率: 85.1244 cm^3
• 极化性: 32.917812 Å^3
• 极化表面积: 41.49 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: 0.08
• LOG S: -0.38
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4