7-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 571546
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C15H22N4O/c1-12-16-8-13(9-17-12)10-19-7-5-15(11-19)4-3-6-18(2)14(15)20/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: GBEZVRRNVWPHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5717928
• LogD (pH = 7.4): -0.8241969
• Log P: 0.4919001
• 摩尔折射率: 78.5023 cm^3
• 极化性: 29.99492 Å^3
• 极化表面积: 49.33 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: 0.18
• LOG S: -0.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2