2-(2-methylpropyl)-8-[(3-methylquinoxalin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 375014
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc3c(nc1C)cccc3)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)13-26-15-22(12-21(26)27)8-10-25(11-9-22)14-20-17(3)23-18-6-4-5-7-19(18)24-20/h4-7,16H,8-15H2,1-3H3
• InChIKey: VKRSZWUGKYEXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-[(3-methylquinoxalin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-[(3-methylquinoxalin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(3-methyl-2-quinoxalinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12004012
• LogD (pH = 7.4): 1.6060745
• Log P: 2.137595
• 摩尔折射率: 106.3677 cm^3
• 极化性: 43.0586 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4