2-(1-methyl-1H-pyrazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 667958
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-20-12-14(11-19-20)16(23)21-8-6-18(13-21)5-2-7-22(17(18)24)15-3-9-25-10-4-15/h11-12,15H,2-10,13H2,1H3
• InChIKey: DROMDVPGRDPDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-methylpyrazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-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): -0.38782224
• LogD (pH = 7.4): -0.38780677
• Log P: -0.38780656
• 摩尔折射率: 104.9216 cm^3
• 极化性: 35.450127 Å^3
• 极化表面积: 67.67 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: -0.97
• LOG S: -2.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2