8-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 584269
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H28N4O3/c1-22-13-19(26-18(22)25)8-5-10-23(11-9-19)17(24)15-12-20-21-16(15)14-6-3-2-4-7-14/h12,14H,2-11,13H2,1H3,(H,20,21)
• InChIKey: XRPXMOAAUBAEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 11.201284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9627819
• LogD (pH = 7.4): 1.9628232
• Log P: 1.9628927
• 摩尔折射率: 98.322 cm^3
• 极化性: 37.282314 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: 1.81
• LOG S: -3.37
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2