2-(3-hydroxypropyl)-9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 487815
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1(CC(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)nccc1C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)Cn2nccc2C)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-15-4-8-19-22(15)13-17(25)20-10-6-18(7-11-20)5-3-16(24)21(14-18)9-2-12-23/h4,8,23H,2-3,5-7,9-14H2,1H3
• InChIKey: FJVTZONIZDDXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[2-(5-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0268619
• LogD (pH = 7.4): -1.026543
• Log P: -1.0265388
• 摩尔折射率: 106.1311 cm^3
• 极化性: 36.301434 Å^3
• 极化表面积: 78.67 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: 0.07
• LOG S: -3.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5