3-methyl-7-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 633583
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: C1(=O)N(CC2(O1)CN(c1nc(ccn1)NC)CCC2)C
• Canonical SMILES: CNc1ccnc(n1)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H19N5O2/c1-14-10-4-6-15-11(16-10)18-7-3-5-13(9-18)8-17(2)12(19)20-13/h4,6H,3,5,7-9H2,1-2H3,(H,14,15,16)
• InChIKey: FQXSWEVSBCLJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[4-(methylamino)-2-pyrimidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22473414
• LogD (pH = 7.4): 0.8390902
• Log P: 0.9864393
• 摩尔折射率: 76.6499 cm^3
• 极化性: 27.891098 Å^3
• 极化表面积: 70.59 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: 2.03
• LOG S: -2.96
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2