8-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 622763
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)n(ncc1Cl)C
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1c(Cl)cnn1C)c1ccccc1
• InChI: InChI=1S/C20H25ClN4O/c1-23-14-16(15-6-4-3-5-7-15)12-20(23)8-10-25(11-9-20)19(26)18-17(21)13-22-24(18)2/h3-7,13,16H,8-12,14H2,1-2H3
• InChIKey: VHCPPTCXXHZRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(4-chloro-2-methylpyrazole-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3485639
• LogD (pH = 7.4): -0.22432344
• Log P: 2.0782933
• 摩尔折射率: 115.9638 cm^3
• 极化性: 39.814327 Å^3
• 极化表面积: 41.37 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: 2.04
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2