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

• ChemBase编号: 464090
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N4O3/c1-22-14-16(17-6-4-5-7-18(17)22)15-24-10-8-21(9-11-24)19(26)23(2)20(27)25(21)12-13-28-3/h4-7,14H,8-13,15H2,1-3H3
• InChIKey: MNRGEIJIAVWOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0446646
• LogD (pH = 7.4): -0.5669561
• Log P: 1.2520206
• 摩尔折射率: 107.9697 cm^3
• 极化性: 42.562523 Å^3
• 极化表面积: 58.02 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: 1.56
• LOG S: -2.35
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4