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

• ChemBase编号: 346121
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C26H34N4O3/c1-20(2)18-30-25(33)29(13-5-8-21-7-4-12-27-17-21)24(32)26(30)10-14-28(15-11-26)19-22-6-3-9-23(31)16-22/h3-4,6-7,9,12,16-17,20,31H,5,8,10-11,13-15,18-19H2,1-2H3
• InChIKey: MCTAHZUGOJKVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-1-isobutyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.4537325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41546693
• LogD (pH = 7.4): 2.275241
• Log P: 2.9453366
• 摩尔折射率: 128.4798 cm^3
• 极化性: 49.733402 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.71
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7