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

• ChemBase编号: 402676
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ccc1O)cccc3)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(O)ccc2c1cccc2)CCC(C)C
• InChI: InChI=1S/C25H33N3O3/c1-4-27-23(30)25(28(24(27)31)14-11-18(2)3)12-15-26(16-13-25)17-21-20-8-6-5-7-19(20)9-10-22(21)29/h5-10,18,29H,4,11-17H2,1-3H3
• InChIKey: ADOCPDBJDWMTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.092539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2906414
• LogD (pH = 7.4): 1.6186337
• Log P: 2.311245
• 摩尔折射率: 122.5449 cm^3
• 极化性: 48.547672 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.47
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4