2-(3-methylpyridine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 776308
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2ncccc2C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncccc1C)C1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-15-4-2-9-21-17(15)18(24)22-11-8-20(14-22)7-3-10-23(19(20)25)16-5-12-26-13-6-16/h2,4,9,16H,3,5-8,10-14H2,1H3
• InChIKey: FSEIPLFSGNOCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylpyridine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methylpyridine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-methylpyridin-2-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86587906
• LogD (pH = 7.4): 0.865932
• Log P: 0.86593264
• 摩尔折射率: 98.5305 cm^3
• 极化性: 37.712666 Å^3
• 极化表面积: 62.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.32
• 极化表面积: 62.74 Å^2