8-(2-aminopyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 824654
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)N)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)N)C
• InChI: InChI=1S/C17H28N6O3/c1-21(11-12-25-2)9-10-23-13-17(26-16(23)24)4-7-22(8-5-17)14-3-6-19-15(18)20-14/h3,6H,4-5,7-13H2,1-2H3,(H2,18,19,20)
• InChIKey: UOGMTDMULQOQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-aminopyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-aminopyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-aminopyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.831089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6753056
• LogD (pH = 7.4): -0.8351555
• Log P: 0.1990013
• 摩尔折射率: 100.4399 cm^3
• 极化性: 37.47471 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -1.79
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 7