3-[2-(dimethylamino)ethyl]-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 448801
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(nc1C)cccc3)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-16-19(23-18-7-5-4-6-17(18)22-16)14-25-10-8-21(9-11-25)15-26(20(27)28-21)13-12-24(2)3/h4-7H,8-15H2,1-3H3
• InChIKey: ZDOGSTOKYNUOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6686985
• LogD (pH = 7.4): -0.3098765
• Log P: 1.097197
• 摩尔折射率: 107.348 cm^3
• 极化性: 43.413315 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.43
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5