N-cyclopropyl-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyridine-4-carboxamide

• ChemBase编号: 604068
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N4O2/c1-20-10-14-5-4-13(9-16(20)22)21(14)15-8-11(6-7-18-15)17(23)19-12-2-3-12/h6-8,12-14H,2-5,9-10H2,1H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: OYQXDUFEVZIEFL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.403566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6566153
• LogD (pH = 7.4): 0.7064907
• Log P: 0.7071679
• 摩尔折射率: 87.1415 cm^3
• 极化性: 32.70982 Å^3
• 极化表面积: 65.54 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: -2.15
• LOG S: -0.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3