2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 576284
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCN1CCN(CC1)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CCN2CCN(CC2)C)CCC1=O
• InChI: InChI=1S/C20H36N4O3/c1-21-10-12-22(13-11-21)9-5-19(26)23-8-3-6-20(16-23)7-4-18(25)24(17-20)14-15-27-2/h3-17H2,1-2H3
• InChIKey: WLJRDCQKMGSAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5589366
• LogD (pH = 7.4): -1.8231982
• Log P: -0.6138301
• 摩尔折射率: 106.4894 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 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: -0.45
• LOG S: -2.9
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6