1,9-dimethyl-4-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 648611
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C19H26N6O/c1-22-10-8-19(9-11-22)15-24(13-12-23(19)2)18(26)17-14-20-21-25(17)16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: MYCOCJMFWFZFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-(3-phenyl-1,2,3-triazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9626374
• LogD (pH = 7.4): -0.8824832
• Log P: 0.69387645
• 摩尔折射率: 102.9168 cm^3
• 极化性: 39.37762 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2