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

• ChemBase编号: 762248
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-15-8-14(25-21-15)4-5-16(24)23-10-12-2-3-13(23)11-22(9-12)17-19-6-1-7-20-17/h1,6-8,12-13H,2-5,9-11H2/t12-,13+/m0/s1
• InChIKey: PYIQOZBJXFJQPP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-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-(3-chloro-1,2-oxazol-5-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-chloro-5-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): 1.7102803
• LogD (pH = 7.4): 1.7124076
• Log P: 1.7124348
• 摩尔折射率: 95.9021 cm^3
• 极化性: 35.46972 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: 1.85
• LOG S: -3.42
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4