(1S,5R)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 639745
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-10-23-20(16(2)21(15)26)14-24-12-18-8-9-19(13-24)25(22(18)27)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: XCPSJBPKHDHFLI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.837891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83060807
• LogD (pH = 7.4): 2.243053
• Log P: 2.410905
• 摩尔折射率: 107.5775 cm^3
• 极化性: 41.066586 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.87
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4