9-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 507842
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2nn(cc2Cl)C)CCC1=O
• InChI: InChI=1S/C17H25ClN4O3/c1-20-11-13(18)15(19-20)16(24)21-7-5-17(6-8-21)4-3-14(23)22(12-17)9-10-25-2/h11H,3-10,12H2,1-2H3
• InChIKey: WFIOWDFQDKNAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5265607
• LogD (pH = 7.4): 0.52656114
• Log P: 0.52656114
• 摩尔折射率: 106.4716 cm^3
• 极化性: 36.304134 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.07
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4