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

• ChemBase编号: 653462
• 分子式: C17H24F2N4O3
• 平均质量: 370.3942664
• 单一同位素质量: 370.18164709
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccn(n2)C(F)F)CCC1=O
• InChI: InChI=1S/C17H24F2N4O3/c18-16(19)23-8-3-13(20-23)15(26)21-9-5-17(6-10-21)4-2-14(25)22(12-17)7-1-11-24/h3,8,16,24H,1-2,4-7,9-12H2
• InChIKey: XNUBGVLPOGVVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-(3-hydroxypropyl)-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): 0.26610738
• LogD (pH = 7.4): 0.26610792
• Log P: 0.26610795
• 摩尔折射率: 101.7899 cm^3
• 极化性: 33.94284 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: -1.52
• LOG S: -1.91
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5