9-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 719484
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3OC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-17-8-5-13-26-20(17)9-11-23(12-10-20)19(24)16-14-21-22-18(16)15-6-3-2-4-7-15/h14-15,17H,2-13H2,1H3,(H,21,22)
• InChIKey: AWOUHVMWOLTXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 11.20078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1237276
• LogD (pH = 7.4): 2.1237688
• Log P: 2.1238384
• 摩尔折射率: 101.0307 cm^3
• 极化性: 38.579792 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3