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

• ChemBase编号: 451013
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCCO)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OCCCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-26-20-9-8-16(15-6-3-2-4-7-15)12-18(20)23-17-13-19(21(23)25)22(14-17)10-5-11-24/h2-4,6-9,12,17,19,24H,5,10-11,13-14H2,1H3/t17-,19-/m0/s1
• InChIKey: BARFDXXSRDWSKJ-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.917171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92253053
• LogD (pH = 7.4): 1.7788259
• Log P: 1.8145658
• 摩尔折射率: 100.5659 cm^3
• 极化性: 40.417133 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6