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

• ChemBase编号: 838155
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C24H32N4O/c1-26(2)22-9-8-21(16-25-22)17-27-14-12-24(13-15-27)11-10-23(29)28(19-24)18-20-6-4-3-5-7-20/h3-9,16H,10-15,17-19H2,1-2H3
• InChIKey: CJMIHDUVRVYUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09157283
• LogD (pH = 7.4): 1.8578384
• Log P: 3.008488
• 摩尔折射率: 118.9606 cm^3
• 极化性: 45.38834 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.44
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5