(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 361991
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cnccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-14-19(15(2)28-23-14)13-25-18-7-6-17(21(25)27)11-24(12-18)20(26)8-5-16-4-3-9-22-10-16/h3-4,9-10,17-18H,5-8,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ADPYMSIJNLOSAU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(3-pyridin-3-ylpropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56396514
• LogD (pH = 7.4): 0.65459687
• Log P: 0.6559196
• 摩尔折射率: 104.7658 cm^3
• 极化性: 39.777065 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 0.66
• LOG S: -1.25
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5