2-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 377300
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1n(cc(n1)CN1CC2(CN(CC2)C)CCC1)c1ccccc1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H25N5/c1-21-11-9-18(14-21)8-5-10-22(15-18)12-16-13-23(20-19-16)17-6-3-2-4-7-17/h2-4,6-7,13H,5,8-12,14-15H2,1H3
• InChIKey: BEBYYDMOUQJDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-7-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-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): -1.7325789
• LogD (pH = 7.4): 0.109988794
• Log P: 2.2488394
• 摩尔折射率: 93.5788 cm^3
• 极化性: 36.557327 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3