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

• ChemBase编号: 697542
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)CCC)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H29N5O2/c1-5-6-17-9-20(23-15(4)22-17)25-10-16-7-8-18(11-25)26(21(16)27)12-19-13(2)24-28-14(19)3/h9,16,18H,5-8,10-12H2,1-4H3/t16-,18+/m0/s1
• InChIKey: YHHFDHSSAWKPDW-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.67785
• LogD (pH = 7.4): 2.874632
• Log P: 2.9701266
• 摩尔折射率: 109.2487 cm^3
• 极化性: 40.492294 Å^3
• 极化表面积: 75.36 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: 1.87
• LOG S: -3.59
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5