5-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 854445
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(ncc(CN2CC3(OCC2)CCCC3)cn1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H28N4O2/c1-2-6-18(5-1)14-22(7-9-24-18)13-15-10-19-17(20-11-15)21-12-16-4-3-8-23-16/h10-11,16H,1-9,12-14H2,(H,19,20,21)
• InChIKey: DMHGNLKSFMXEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30157918
• LogD (pH = 7.4): 1.5237237
• Log P: 1.6212555
• 摩尔折射率: 95.0368 cm^3
• 极化性: 36.18746 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 0.7
• LOG S: -1.21
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5