(1R,5S)-N-[2-(4-methoxyphenyl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 824384
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C21H23N3O3/c1-27-17-10-7-14(8-11-17)18-4-2-3-5-19(18)23-21(26)24-12-15-6-9-16(13-24)22-20(15)25/h2-5,7-8,10-11,15-16H,6,9,12-13H2,1H3,(H,22,25)(H,23,26)/t15-,16+/m1/s1
• InChIKey: DEJREHOSIKQMOL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[2-(4-methoxyphenyl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[2-(4-methoxyphenyl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-(4'-methoxybiphenyl-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.84
• 极化表面积: 70.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.770236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3483105
• LogD (pH = 7.4): 2.3483088
• Log P: 2.3483105
• 摩尔折射率: 103.6385 cm^3
• 极化性: 40.60296 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3