2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 515836
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C1(=O)C2(CN(Cc3cnc(N(C)C)cc3)CC2)CCCN1C(C)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)23-10-5-8-19(18(23)24)9-11-22(14-19)13-16-6-7-17(20-12-16)21(3)4/h6-7,12,15H,5,8-11,13-14H2,1-4H3
• InChIKey: JAVANWNHUGQFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1435941
• LogD (pH = 7.4): 0.42610198
• Log P: 2.1247635
• 摩尔折射率: 98.9662 cm^3
• 极化性: 37.624783 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4