1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 654252
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(c(n(nc1C)CC)C)CN1C2(CCN(c3nnc(cc3)C)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC21CCN(CC2)c1ccc(nn1)C)C
• InChI: InChI=1S/C21H32N6/c1-5-27-18(4)19(17(3)24-27)15-26-12-6-9-21(26)10-13-25(14-11-21)20-8-7-16(2)22-23-20/h7-8H,5-6,9-15H2,1-4H3
• InChIKey: KHYQQPJJHLNDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methyl-3-pyridazinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5504079
• LogD (pH = 7.4): -0.11423975
• Log P: 1.8061199
• 摩尔折射率: 123.9855 cm^3
• 极化性: 41.61583 Å^3
• 极化表面积: 50.08 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: 2.06
• LOG S: -2.64
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4