8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 672332
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H28N6O2/c1-15-17(11-24(2)23-15)19(28)26-8-3-6-20(13-26)7-4-18(27)25(12-20)9-5-16-10-21-14-22-16/h10-11,14H,3-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: ZXFRIXITHYIVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1,3-dimethylpyrazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9937582
• LogD (pH = 7.4): -0.25660068
• Log P: -0.204593
• 摩尔折射率: 117.1774 cm^3
• 极化性: 39.954124 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.81
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4