2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 561749
• 分子式: C22H31FN4
• 平均质量: 370.5067432
• 单一同位素质量: 370.25327523
• SMILES: c1(c(nn(c1)CC)C)CN1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(C1)CCCN(C2)Cc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4/c1-3-27-15-20(18(2)24-27)14-26-12-10-22(17-26)9-6-11-25(16-22)13-19-7-4-5-8-21(19)23/h4-5,7-8,15H,3,6,9-14,16-17H2,1-2H3
• InChIKey: WHAVWWFEBFCHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(2-fluorobenzyl)-2,7-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): -1.3160603
• LogD (pH = 7.4): 1.402672
• Log P: 3.2456381
• 摩尔折射率: 120.4548 cm^3
• 极化性: 41.748596 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.06
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4