2-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 531728
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)n(ncc1Cl)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c(Cl)cnn1C)CC1CC1
• InChI: InChI=1S/C17H23ClN4O2/c1-20-14(13(18)9-19-20)15(23)22-8-6-17(11-22)5-2-7-21(16(17)24)10-12-3-4-12/h9,12H,2-8,10-11H2,1H3
• InChIKey: CXCRAOUQNUXDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-2-methylpyrazole-3-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95562714
• LogD (pH = 7.4): 0.95563036
• Log P: 0.9556304
• 摩尔折射率: 103.0704 cm^3
• 极化性: 34.855667 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: 0.61
• LOG S: -2.28
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3