8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 763570
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H32N4O2/c1-22(2)18-6-5-17(14-21-18)15-23-10-7-20(8-11-23)13-19(25)24(16-20)9-4-12-26-3/h5-6,14H,4,7-13,15-16H2,1-3H3
• InChIKey: FJCRWMVCBFBPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[6-(dimethylamino)-3-pyridinyl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9512088
• LogD (pH = 7.4): -0.16536383
• Log P: 0.85243046
• 摩尔折射率: 105.6559 cm^3
• 极化性: 40.15844 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: 1.14
• LOG S: -2.8
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7