7-[(5-methylpyrazin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 477874
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)COCC2
• InChI: InChI=1S/C14H19N3O2/c1-11-6-16-12(7-15-11)8-17-9-14(3-2-13(17)18)4-5-19-10-14/h6-7H,2-5,8-10H2,1H3
• InChIKey: VPTGRKVUJASUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methylpyrazin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(5-methylpyrazin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(5-methylpyrazin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7776133
• LogD (pH = 7.4): -0.7775983
• Log P: -0.7775981
• 摩尔折射率: 69.7877 cm^3
• 极化性: 27.335693 Å^3
• 极化表面积: 55.32 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: 0
• Log P: -0.57
• LOG S: -1.6
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2