2-(2,6-dimethylpyrimidine-4-carbonyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 650853
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(C(=O)c2nc(nc(c2)C)C)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-14-12-16(21-15(2)20-14)17(24)23-10-7-19(13-23)6-4-8-22(18(19)25)9-5-11-26-3/h12H,4-11,13H2,1-3H3
• InChIKey: JSYQCUPSGVWHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylpyrimidine-4-carbonyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,6-dimethylpyrimidine-4-carbonyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35049105
• LogD (pH = 7.4): 0.35059482
• Log P: 0.35059613
• 摩尔折射率: 98.9598 cm^3
• 极化性: 37.492287 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.18
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5