8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 586695
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C)C
• InChI: InChI=1S/C23H31N3O3/c1-17(2)26-20(27)23(24(5)21(26)28)12-14-25(15-13-23)16-19-8-6-18(7-9-19)10-11-22(3,4)29/h6-9,17,29H,12-16H2,1-5H3
• InChIKey: MLFMZAHBYNIQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.715977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.803529
• LogD (pH = 7.4): 0.92666996
• Log P: 2.1535869
• 摩尔折射率: 111.6152 cm^3
• 极化性: 43.630188 Å^3

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.19