(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(3-methoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 377106
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCCOC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COCCCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-26-12-6-11-23-15-18-14-20(23)22(25)24(18)19-13-17(9-10-21(19)27-2)16-7-4-3-5-8-16/h3-5,7-10,13,18,20H,6,11-12,14-15H2,1-2H3/t18-,20-/m0/s1
• InChIKey: UKWFZEJLWCWMGX-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(3-methoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(3-methoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-(3-methoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.354366
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2588261
• LogD (pH = 7.4): 2.3831391
• Log P: 2.4576924
• 摩尔折射率: 105.3171 cm^3
• 极化性: 42.336327 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7