8-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 358972
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc(cc1)OC)O)CC2)CC(C)C)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C
• InChI: InChI=1S/C20H29N3O4/c1-14(2)12-23-19(26)21(3)18(25)20(23)7-9-22(10-8-20)13-15-5-6-16(27-4)11-17(15)24/h5-6,11,14,24H,7-10,12-13H2,1-4H3
• InChIKey: SJFIQXXQLNBHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-4-methoxybenzyl)-1-isobutyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.21437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3846009
• LogD (pH = 7.4): 0.20746069
• Log P: 0.9024959
• 摩尔折射率: 103.1313 cm^3
• 极化性: 39.893246 Å^3
• 极化表面积: 73.32 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: 1.67
• LOG S: -2.63
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3