N-(2,6-dichloropyridin-4-yl)-8-methyl-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 756269
• 分子式: C15H20Cl2N4O
• 平均质量: 343.2515
• 单一同位素质量: 342.10141664
• SMILES: C(=O)(N1CC2(CC1)CCN(CC2)C)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H20Cl2N4O/c1-20-5-2-15(3-6-20)4-7-21(10-15)14(22)18-11-8-12(16)19-13(17)9-11/h8-9H,2-7,10H2,1H3,(H,18,19,22)
• InChIKey: SECVSNVHWXYESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dichloropyridin-4-yl)-8-methyl-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2,6-dichloropyridin-4-yl)-8-methyl-2,8-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2,6-dichloropyridin-4-yl)-8-methyl-2,8-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.415996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1317948
• LogD (pH = 7.4): 0.37189803
• Log P: 2.147409
• 摩尔折射率: 91.902 cm^3
• 极化性: 34.172375 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.74
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1