2-(3-methoxypropyl)-9-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 626073
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c([nH]nc1C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2[nH]nc(n2)C)CCC1=O
• InChI: InChI=1S/C17H29N5O2/c1-14-18-15(20-19-14)12-21-9-6-17(7-10-21)5-4-16(23)22(13-17)8-3-11-24-2/h3-13H2,1-2H3,(H,18,19,20)
• InChIKey: WSDLMFJPLVMAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.540933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1323886
• LogD (pH = 7.4): 0.046338573
• Log P: 0.03646134
• 摩尔折射率: 94.4846 cm^3
• 极化性: 35.787834 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.12
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6