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

• ChemBase编号: 389452
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C(=O)C)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C27H30N4O3/c1-20(32)31-19-22(23-10-6-7-11-24(23)31)18-29-16-13-27(14-17-29)25(33)30(26(34)28(27)2)15-12-21-8-4-3-5-9-21/h3-11,19H,12-18H2,1-2H3
• InChIKey: DLRXKQXAFUHZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-acetyl-1H-indol-3-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-acetylindol-3-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-acetyl-1H-indol-3-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 19.986328
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44856095
• LogD (pH = 7.4): 1.3063519
• Log P: 2.4082634
• 摩尔折射率: 130.6674 cm^3
• 极化性: 51.609203 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.17
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5