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

• ChemBase编号: 677706
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C28H34N4O3/c1-20(2)17-32-27(34)31(18-21-8-10-23(35-3)11-9-21)26(33)28(32)12-14-30(15-13-28)19-22-16-29-25-7-5-4-6-24(22)25/h4-11,16,20,29H,12-15,17-19H2,1-3H3
• InChIKey: HTNZAVUDKHBKDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61334217
• LogD (pH = 7.4): 2.1255188
• Log P: 3.886425
• 摩尔折射率: 136.8495 cm^3
• 极化性: 54.072166 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.14
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5