2-(pyridin-3-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 418837
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)ncn[nH]1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H22N6O2/c25-15-4-6-18(12-24(15)10-14-3-1-7-19-9-14)5-2-8-23(11-18)17(26)16-20-13-21-22-16/h1,3,7,9,13H,2,4-6,8,10-12H2,(H,20,21,22)
• InChIKey: OJJMSEMZDHBUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-3-ylmethyl)-8-(2H-1,2,4-triazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-pyridinylmethyl)-8-(1H-1,2,4-triazol-5-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 6.184056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3412976
• LogD (pH = 7.4): -1.2945232
• Log P: -0.40402472
• 摩尔折射率: 96.7323 cm^3
• 极化性: 36.012173 Å^3
• 极化表面积: 95.08 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: -1.08
• LOG S: -0.87
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3