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

• ChemBase编号: 692549
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)25-19(26)21(23(4)20(25)27)9-11-24(12-10-21)14-16-13-22(3)18-8-6-5-7-17(16)18/h5-8,13,15H,9-12,14H2,1-4H3
• InChIKey: DTPHCDIUTZLVGK-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-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): -1.2390921
• LogD (pH = 7.4): 0.21432796
• Log P: 2.072379
• 摩尔折射率: 106.0936 cm^3
• 极化性: 41.875603 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2