1-methyl-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 676126
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1ccc(c3ncn[nH]3)cc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C18H22N6O2/c1-23-11-8-19-17(26)18(23)6-9-24(10-7-18)16(25)14-4-2-13(3-5-14)15-20-12-21-22-15/h2-5,12H,6-11H2,1H3,(H,19,26)(H,20,21,22)
• InChIKey: NSVMMRBKBUAXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[4-(2H-1,2,4-triazol-3-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.2605915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3529819
• LogD (pH = 7.4): -0.24675994
• Log P: -0.3148287
• 摩尔折射率: 109.2183 cm^3
• 极化性: 37.22151 Å^3

Provided by Chembridge

• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.4