1-{9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase编号: 487662
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(C(CN(C(=O)Cc3nc[nH]c3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnn(c1C)C)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C21H32N6O2/c1-16-17(10-24-25(16)2)12-26-6-3-21(4-7-26)5-8-27(13-18(21)14-28)20(29)9-19-11-22-15-23-19/h10-11,15,18,28H,3-9,12-14H2,1-2H3,(H,22,23)
• InChIKey: FHYHITNZOHQTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{9-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(1H-imidazol-4-yl)ethanone
• 别名: [9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-4-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.997064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0715833
• LogD (pH = 7.4): -1.6402192
• Log P: -0.4789346
• 摩尔折射率: 124.2218 cm^3
• 极化性: 42.91745 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -2.32
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5