7-(cyclohexylmethyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 681435
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(ncc(CN2CC3(CN(CC4CCCCC4)CCC3)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-26-20-22-12-19(13-23-20)15-25-11-9-21(17-25)8-5-10-24(16-21)14-18-6-3-2-4-7-18/h12-13,18H,2-11,14-17H2,1H3
• InChIKey: BPEPSPSDMXCIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[(2-methoxy-5-pyrimidinyl)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): -1.4504871
• LogD (pH = 7.4): 0.046405878
• Log P: 3.1743126
• 摩尔折射率: 106.2008 cm^3
• 极化性: 41.397846 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -1.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4