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

• ChemBase编号: 597724
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-2-29-24(31)26(30(25(29)32)15-12-20-8-4-3-5-9-20)13-16-28(17-14-26)19-22-18-21-10-6-7-11-23(21)27-22/h3-11,18,27H,2,12-17,19H2,1H3
• InChIKey: XIQHEKSHTVVHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5574896
• LogD (pH = 7.4): 2.3203833
• Log P: 3.3652635
• 摩尔折射率: 126.0232 cm^3
• 极化性: 49.728817 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.85
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5