(1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 452526
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C1CCN(CC1)Cc1ccccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H31N3O2/c1-18-8-9-24(30-2)22(14-18)28-21-15-23(25(28)29)27(17-21)20-10-12-26(13-11-20)16-19-6-4-3-5-7-19/h3-9,14,20-21,23H,10-13,15-17H2,1-2H3/t21-,23-/m0/s1
• InChIKey: OSICZSYQCUQCBE-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(1-benzyl-4-piperidinyl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.347445
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9518687
• LogD (pH = 7.4): 1.296956
• Log P: 3.0621834
• 摩尔折射率: 119.3769 cm^3
• 极化性: 46.534298 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -2.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4