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

• ChemBase编号: 764586
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2n[nH]cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)c1cc[nH]n1
• InChI: InChI=1S/C18H26N4O2/c23-16(15-7-10-19-20-15)21-12-9-18(13-21)8-4-11-22(17(18)24)14-5-2-1-3-6-14/h7,10,14H,1-6,8-9,11-13H2,(H,19,20)
• InChIKey: CYEOLCAUVVIHLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.317877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7124417
• LogD (pH = 7.4): 1.7119316
• Log P: 1.7124522
• 摩尔折射率: 91.8723 cm^3
• 极化性: 34.80947 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2