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

• ChemBase编号: 659533
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc(c(c1)O)OC)Cc1ccccc1
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-27-20-10-22-17(9-19(20)25)13-23-12-16-7-8-18(14-23)24(21(16)26)11-15-5-3-2-4-6-15/h2-6,9-10,16,18H,7-8,11-14H2,1H3,(H,22,25)/t16-,18+/m0/s1
• InChIKey: BVTRGJHVUXRWEJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.416122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1945512
• LogD (pH = 7.4): 1.7773947
• Log P: 1.7993484
• 摩尔折射率: 102.523 cm^3
• 极化性: 39.993702 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.1
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5