3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 780892
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CCN(C)C)C
• InChI: InChI=1S/C25H37N5O2/c1-19(2)9-12-30-24(32)29(16-15-27(3)4)23(31)25(30)10-13-28(14-11-25)18-21-17-20-7-5-6-8-22(20)26-21/h5-8,17,19,26H,9-16,18H2,1-4H3
• InChIKey: IVFLYRGNVZVXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0766945
• LogD (pH = 7.4): 0.43341634
• Log P: 2.624884
• 摩尔折射率: 128.3483 cm^3
• 极化性: 50.85889 Å^3
• 极化表面积: 62.89 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.04
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 6