8-[(4-hydroxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 658262
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)21-16(23)18(19(3)17(21)24)8-10-20(11-9-18)12-14-4-6-15(22)7-5-14/h4-7,13,22H,8-12H2,1-3H3
• InChIKey: UBNZAEOAASCBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.538876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4462736
• LogD (pH = 7.4): 0.29745764
• Log P: 1.2002436
• 摩尔折射率: 92.0913 cm^3
• 极化性: 35.52382 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.9
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2