3-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 687684
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-21(2,27)10-9-18-5-7-19(8-6-18)17-25-15-11-22(12-16-25)20(26)23-13-4-14-24(22)3/h5-8,27H,4,11-17H2,1-3H3,(H,23,26)
• InChIKey: GQHKSVVOCNUJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.630859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.755731
• LogD (pH = 7.4): -0.20081945
• Log P: 1.3563933
• 摩尔折射率: 107.2963 cm^3
• 极化性: 42.108143 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4