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

• ChemBase编号: 652128
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C28H34N4O2/c1-21(2)19-31-26(33)28(32(27(31)34)15-12-22-8-4-3-5-9-22)13-16-30(17-14-28)20-24-18-23-10-6-7-11-25(23)29-24/h3-11,18,21,29H,12-17,19-20H2,1-2H3
• InChIKey: ABWWEGZTZTWLLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 53.4193 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4449848
• LogD (pH = 7.4): 3.2078786
• Log P: 4.2527585
• 摩尔折射率: 135.0188 cm^3

Provided by Chembridge

• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.04