8-[4-(1H-indol-3-yl)butan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 717937
• 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(CC2)C(CCc1c[nH]c2c1cccc2)C)C)CCc1ccccc1
• Canonical SMILES: CC(N1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H34N4O2/c1-21(12-13-23-20-29-25-11-7-6-10-24(23)25)31-18-15-28(16-19-31)26(33)32(27(34)30(28)2)17-14-22-8-4-3-5-9-22/h3-11,20-21,29H,12-19H2,1-2H3
• InChIKey: RKNCWBHHUYNADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1H-indol-3-yl)-1-methylpropyl]-1-methyl-3-(2-phenylethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81592906
• LogD (pH = 7.4): 1.9617282
• Log P: 4.2382593
• 摩尔折射率: 135.1719 cm^3
• 极化性: 53.34224 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.17
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 7