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

• ChemBase编号: 745573
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C12(C(=O)NCCC2)CN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H24N4O/c1-19(2)14-5-4-13(10-18-14)11-20-9-7-16(12-20)6-3-8-17-15(16)21/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,17,21)
• InChIKey: PCMNPOGHGDRWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1741717
• LogD (pH = 7.4): -0.6539371
• Log P: 1.1277045
• 摩尔折射率: 84.9021 cm^3
• 极化性: 32.098698 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3