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

• ChemBase编号: 525414
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)13-26-20(27)22(24(4)21(26)28)9-11-25(12-10-22)15-17-14-23(3)19-8-6-5-7-18(17)19/h5-8,14,16H,9-13,15H2,1-4H3
• InChIKey: BUFHNJHHPHLWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.768172
• LogD (pH = 7.4): 0.6852481
• Log P: 2.5432992
• 摩尔折射率: 110.6704 cm^3
• 极化性: 43.719376 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.8
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 3