2-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 374738
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(nc(c2)OC(C)C)N)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C18H29N5O3/c1-13(2)26-15-11-14(20-17(19)21-15)23-8-6-18(12-23)5-4-7-22(16(18)24)9-10-25-3/h11,13H,4-10,12H2,1-3H3,(H2,19,20,21)
• InChIKey: SSBYVUWVDNSSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-6-isopropoxypyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-amino-6-isopropoxypyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.345114
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44717383
• LogD (pH = 7.4): 1.6126207
• Log P: 1.7171997
• 摩尔折射率: 101.7113 cm^3
• 极化性: 37.764683 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.41
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 6