1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 782745
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(n[nH]c1CC(=O)N1CCC2(N(CCN(C2)C)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)Cc1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H28N6O/c1-24-12-13-25(2)20(15-24)8-10-26(11-9-20)18(27)14-17-21-19(23-22-17)16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3,(H,21,22,23)
• InChIKey: JWRDSLBOTHIAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: 1,4-dimethyl-9-[(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 3.3859515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8736032
• LogD (pH = 7.4): -0.24466744
• Log P: 0.42972466
• 摩尔折射率: 118.1218 cm^3
• 极化性: 41.430035 Å^3
• 极化表面积: 68.36 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: 1
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3