(1S,5R)-10-oxo-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 598539
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)Nc2cc(/C=C/c3ncccc3)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c27-21-17-6-4-9-20(24-21)15-26(14-17)22(28)25-19-8-3-5-16(13-19)10-11-18-7-1-2-12-23-18/h1-3,5,7-8,10-13,17,20H,4,6,9,14-15H2,(H,24,27)(H,25,28)/b11-10+/t17-,20+/m1/s1
• InChIKey: LVNSKBBKHGDSKI-IPNAJESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-10-oxo-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-10-oxo-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-10-oxo-N-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.240702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6012228
• LogD (pH = 7.4): 2.6583707
• Log P: 2.659155
• 摩尔折射率: 109.4909 cm^3
• 极化性: 41.268463 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3