1-(2-methoxyethyl)-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: 598413
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C(C)C
• InChI: InChI=1S/C23H32N4O3/c1-17(2)27-21(28)23(26(22(27)29)13-14-30-4)9-11-25(12-10-23)16-18-15-24(3)20-8-6-5-7-19(18)20/h5-8,15,17H,9-14,16H2,1-4H3
• InChIKey: FVOXRBYWWGPFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-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-(2-methoxyethyl)-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2712815
• LogD (pH = 7.4): 0.20642713
• Log P: 2.0254035
• 摩尔折射率: 117.1371 cm^3
• 极化性: 46.24661 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.99
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4