2-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 538409
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(nc(c2)N2CCOCC2)N)CC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H26N6O2/c1-21-5-2-3-17(15(21)24)4-6-23(12-17)14-11-13(19-16(18)20-14)22-7-9-25-10-8-22/h11H,2-10,12H2,1H3,(H2,18,19,20)
• InChIKey: ICIWLIZXKCGDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-amino-6-(4-morpholinyl)-4-pyrimidinyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.022123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2139251
• LogD (pH = 7.4): 0.9383264
• Log P: 1.0380069
• 摩尔折射率: 98.5403 cm^3
• 极化性: 35.654682 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.19
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 2