8-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 380959
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1n(C)nc(c1Cl)C)C
• InChI: InChI=1S/C19H27ClN4O2/c1-13(2)5-8-24-12-19(11-15(24)25)6-9-23(10-7-19)18(26)17-16(20)14(3)21-22(17)4/h5H,6-12H2,1-4H3
• InChIKey: IOYMBIWKTRVICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methyl-2-buten-1-yl)-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): 1.1557118
• LogD (pH = 7.4): 1.1557348
• Log P: 1.155735
• 摩尔折射率: 114.7863 cm^3
• 极化性: 38.910606 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3