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

• ChemBase编号: 515161
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2n[nH]cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)c1cc[nH]n1
• InChI: InChI=1S/C17H24N4O3/c22-15(14-2-7-18-19-14)20-9-6-17(12-20)5-1-8-21(16(17)23)13-3-10-24-11-4-13/h2,7,13H,1,3-6,8-12H2,(H,18,19)
• InChIKey: NRDUNBYXDIIPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-(1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-(1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1H-pyrazol-3-ylcarbonyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.317877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12564267
• LogD (pH = 7.4): -0.12615283
• Log P: -0.1256323
• 摩尔折射率: 89.3336 cm^3
• 极化性: 33.700512 Å^3
• 极化表面积: 78.53 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: 1
• Log P: -1.44
• LOG S: -1.7
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2