6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 359894
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O/c1-26(15-19-9-7-17-4-2-3-5-21(17)25-19)23(28)18-8-11-22(24-13-18)27-14-16-6-10-20(27)12-16/h2-5,7-9,11,13,16,20H,6,10,12,14-15H2,1H3/t16-,20-/m0/s1
• InChIKey: PPOASEJWLNFXIB-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4358537
• LogD (pH = 7.4): 3.5200577
• Log P: 3.52124
• 摩尔折射率: 110.0789 cm^3
• 极化性: 42.902313 Å^3
• 极化表面积: 49.33 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: 3.25
• LOG S: -4.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4