9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 327871
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ccc(nc2)N(C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c1-23(2)19-6-5-18(15-22-19)16-24-12-9-21(10-13-24)8-7-20(26)25(17-21)11-4-14-27-3/h5-6,15H,4,7-14,16-17H2,1-3H3
• InChIKey: CQUONEALUGXXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-methoxypropyl)-2,9-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): -1.6199163
• LogD (pH = 7.4): 0.14634943
• Log P: 1.2969991
• 摩尔折射率: 110.2569 cm^3
• 极化性: 41.99952 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.1
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7