2-(1-methyl-1H-pyrazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 687695
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nn(cc1)C)C(=O)N1CC2(C(=O)N(C3CCOCC3)CCC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-20-9-3-15(19-20)16(23)21-10-7-18(13-21)6-2-8-22(17(18)24)14-4-11-25-12-5-14/h3,9,14H,2,4-8,10-13H2,1H3
• InChIKey: TUFDZEOOVJXVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-methylpyrazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-methyl-1H-pyrazol-3-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): -0.0019595288
• LogD (pH = 7.4): -0.0019562785
• Log P: -0.001956237
• 摩尔折射率: 104.5496 cm^3
• 极化性: 35.45409 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: -1.59
• LOG S: -1.68
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2