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

• ChemBase编号: 832841
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)O)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1O)OC)CCC(C)C
• InChI: InChI=1S/C22H33N3O4/c1-5-24-20(27)22(25(21(24)28)12-9-16(2)3)10-13-23(14-11-22)15-17-7-6-8-18(29-4)19(17)26/h6-8,16,26H,5,9-15H2,1-4H3
• InChIKey: QXNSZOKRXVOPEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.597149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7041859
• LogD (pH = 7.4): 0.8864527
• Log P: 1.8902272
• 摩尔折射率: 112.5579 cm^3
• 极化性: 43.569496 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.52
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4