8-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 623792
• 分子式: C15H18ClF3N4O2
• 平均质量: 378.7772296
• 单一同位素质量: 378.10703818
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C15H18ClF3N4O2/c1-21-8-14(7-9(21)24)3-5-23(6-4-14)13(25)11-10(16)12(15(17,18)19)20-22(11)2/h3-8H2,1-2H3
• InChIKey: ROHKNFDXNKSSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9268174
• LogD (pH = 7.4): 0.9268176
• Log P: 0.9268176
• 摩尔折射率: 96.6783 cm^3
• 极化性: 31.447308 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2