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

• ChemBase编号: 528992
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CCN(C)C
• InChI: InChI=1S/C23H33N5O2/c1-5-28-22(30)27(15-14-24(2)3)21(29)23(28)10-12-26(13-11-23)17-18-16-25(4)20-9-7-6-8-19(18)20/h6-9,16H,5,10-15,17H2,1-4H3
• InChIKey: SZGVUCUEVDMTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-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): -4.5160413
• LogD (pH = 7.4): -1.2911164
• Log P: 1.6744486
• 摩尔折射率: 119.6939 cm^3
• 极化性: 47.08839 Å^3
• 极化表面积: 52.03 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: 2.42
• LOG S: -2.57
• 极化表面积: 52.03 Å^2
• 可自由旋转的化学键: 4