2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 612047
• 分子式: C15H25ClN4
• 平均质量: 296.8388
• 单一同位素质量: 296.1767745
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(CC1)CCNCC2
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(C1)CCNCC2)Cl)C
• InChI: InChI=1S/C15H25ClN4/c1-3-13-12(14(16)19(2)18-13)10-20-9-6-15(11-20)4-7-17-8-5-15/h17H,3-11H2,1-2H3
• InChIKey: NIBBJJCELSIZKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.50801
• LogD (pH = 7.4): -2.2659023
• Log P: 1.5022908
• 摩尔折射率: 95.1693 cm^3
• 极化性: 32.56948 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 1.99
• LOG S: -2.06
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3