1-[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 763597
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(C2(CC1)CCN(CC2)CCC)CO
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-5-9-23-10-6-21(7-11-23)8-12-24(13-19(21)15-26)20(27)14-25-18(4)16(2)17(3)22-25/h19,26H,5-15H2,1-4H3
• InChIKey: BKOHGCFIRSUGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: {9-propyl-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5041206
• LogD (pH = 7.4): -1.2499536
• Log P: 0.89356893
• 摩尔折射率: 120.7087 cm^3
• 极化性: 41.94539 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5