4-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 479289
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-2-23-11-10-18(12-20(23)26)22(28)25-14-16-8-9-19(25)15-24(13-16)21(27)17-6-4-3-5-7-17/h3-7,10-12,16,19H,2,8-9,13-15H2,1H3/t16-,19+/m0/s1
• InChIKey: XLVXPLGPLIVNGL-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-ethylpyridin-2-one
• 别名: 4-{[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-ethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1710818
• LogD (pH = 7.4): 1.1710838
• Log P: 1.1710838
• 摩尔折射率: 108.1186 cm^3
• 极化性: 40.53965 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.22
• LOG S: -3.46
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3