2-(3-hydroxypropyl)-9-(1-methyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 611937
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)cn(nc1)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C17H26N4O3/c1-19-12-14(11-18-19)16(24)20-8-5-17(6-9-20)4-3-15(23)21(13-17)7-2-10-22/h11-12,22H,2-10,13H2,1H3
• InChIKey: HKRSTMKZYAWXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(1-methyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(1-methylpyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): -1.0465146
• LogD (pH = 7.4): -1.0465008
• Log P: -1.0465007
• 摩尔折射率: 102.153 cm^3
• 极化性: 34.264168 Å^3
• 极化表面积: 78.67 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: -1.41
• LOG S: -1.74
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4