1,9-dimethyl-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 364315
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N6O2/c1-23-11-10-20(9-8-18(23)27)15-25(13-12-24(20)2)19(28)17-14-26(22-21-17)16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: DBPJXRLVZZQKKN-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-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(1-phenyl-1,2,3-triazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2218239
• LogD (pH = 7.4): 0.39627957
• Log P: 0.72518814
• 摩尔折射率: 106.9374 cm^3
• 极化性: 40.913017 Å^3
• 极化表面积: 74.57 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: 0.29
• LOG S: -3.55
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2