N-(pyridin-3-ylmethyl)-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyridine-2-carboxamide

• ChemBase编号: 381400
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)c1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)NCc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-21(2)10-18-11-22(3,14-21)15-26(18)17-6-8-24-19(9-17)20(27)25-13-16-5-4-7-23-12-16/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,25,27)/t18-,22-/m1/s1
• InChIKey: KSZLGXRPZIDGSF-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyridine-2-carboxamide
• 别名: N-(3-pyridinylmethyl)-4-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.486687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9092975
• LogD (pH = 7.4): 3.0399652
• Log P: 3.0417936
• 摩尔折射率: 106.9635 cm^3
• 极化性: 40.894753 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.75
• LOG S: -2.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4