2-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-8-methyl-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 420845
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN5O/c1-24-10-2-8-20(14-24)9-3-11-25(15-20)19(27)18-13-26(23-22-18)12-16-4-6-17(21)7-5-16/h4-7,13H,2-3,8-12,14-15H2,1H3
• InChIKey: FGNXCMXCVOPSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-8-methyl-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05415236
• LogD (pH = 7.4): 1.6256477
• Log P: 3.0249414
• 摩尔折射率: 118.6182 cm^3
• 极化性: 40.818462 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3