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

• ChemBase编号: 756781
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: N1(C(=O)CCc2cc(no2)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c21-19-10-18(26-22-19)8-9-20(25)24-13-16-6-7-17(24)14-23(12-16)11-15-4-2-1-3-5-15/h1-5,10,16-17H,6-9,11-14H2/t16-,17+/m0/s1
• InChIKey: OEJPIZBGKDJEAY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzyl-6-[3-(3-chloroisoxazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2900869
• LogD (pH = 7.4): 1.3889081
• Log P: 2.790512
• 摩尔折射率: 103.4059 cm^3
• 极化性: 39.40299 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5