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

• ChemBase编号: 549453
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(cnn1)C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nncn2C)CCC1=O
• InChI: InChI=1S/C16H27N5O2/c1-19-13-17-18-14(19)11-20-8-5-16(6-9-20)4-3-15(23)21(12-16)7-2-10-22/h13,22H,2-12H2,1H3
• InChIKey: JIINVRMGUJNQBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1211596
• LogD (pH = 7.4): -1.7581915
• Log P: -1.6130356
• 摩尔折射率: 90.3152 cm^3
• 极化性: 33.889263 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.36
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5