2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 689785
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c12n(ncc1CN1CC3(CN(CCc4ccccc4)CCC3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C25H33N5/c1-20-15-21(2)30-24(27-20)23(16-26-30)17-29-14-11-25(19-29)10-6-12-28(18-25)13-9-22-7-4-3-5-8-22/h3-5,7-8,15-16H,6,9-14,17-19H2,1-2H3
• InChIKey: BPRCQXOYJGIMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4324657
• LogD (pH = 7.4): 0.99867475
• Log P: 3.4862175
• 摩尔折射率: 134.2067 cm^3
• 极化性: 47.307396 Å^3
• 极化表面积: 36.67 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: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.14
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5