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

• ChemBase编号: 388384
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C(C)C)cncn3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ncncc1C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-12(2)17-7-21-11-22-19(17)24-8-15-5-6-16(9-24)25(20(15)26)10-18-13(3)23-27-14(18)4/h7,11-12,15-16H,5-6,8-10H2,1-4H3/t15-,16+/m0/s1
• InChIKey: TXQBMAVGVLLSBH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[5-(propan-2-yl)pyrimidin-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-(5-isopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(5-isopropylpyrimidin-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): 2.0500517
• LogD (pH = 7.4): 2.1730287
• Log P: 2.1748657
• 摩尔折射率: 104.9957 cm^3
• 极化性: 38.7324 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4