4-(4-aminopyrimidin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 671205
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(nc(ccn1)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-21-9-10-23(16-19-7-4-14(18)20-16)13-17(21)5-3-15(24)22(8-6-17)11-12-25-2/h4,7H,3,5-6,8-13H2,1-2H3,(H2,18,19,20)
• InChIKey: UORIELSYJHPDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-aminopyrimidin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-aminopyrimidin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-amino-2-pyrimidinyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1024306
• LogD (pH = 7.4): -0.8321315
• Log P: -0.08172167
• 摩尔折射率: 98.8152 cm^3
• 极化性: 36.752617 Å^3
• 极化表面积: 87.82 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: 1
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4