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

• ChemBase编号: 385806
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-17(14(2)26-22-13)6-7-18(25)24-11-15-4-5-16(24)12-23(10-15)19-20-8-3-9-21-19/h3,8-9,15-16H,4-7,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZBKHTGCBAYSWFJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4528424
• LogD (pH = 7.4): 1.4550229
• Log P: 1.4550508
• 摩尔折射率: 99.7457 cm^3
• 极化性: 36.978615 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: 2.18
• LOG S: -3.65
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4