8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 787598
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C28H35N5O3/c1-21(9-10-23-19-30-25-8-4-3-7-24(23)25)31-14-11-28(12-15-31)26(34)32(20-22-6-5-13-29-18-22)27(35)33(28)16-17-36-2/h3-8,13,18-19,21,30H,9-12,14-17,20H2,1-2H3
• InChIKey: JRLCYKPTJPOVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1H-indol-3-yl)-1-methylpropyl]-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80174303
• LogD (pH = 7.4): 0.4472951
• Log P: 2.68495
• 摩尔折射率: 139.3035 cm^3
• 极化性: 54.947624 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.83
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8