3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 382359
• 分子式: C21H23ClFN3O2
• 平均质量: 403.8776232
• 单一同位素质量: 403.14628289
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C21H23ClFN3O2/c22-18-11-16(28-24-18)5-6-19(27)26-12-17(13-1-3-15(23)4-2-13)21-20(26)14-7-9-25(21)10-8-14/h1-4,11,14,17,20-21H,5-10,12H2/t17-,20+,21+/m0/s1
• InChIKey: YDJXBHRGLHYSON-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (2R*,3R*,6R*)-5-[3-(3-chloroisoxazol-5-yl)propanoyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.127392
• LogD (pH = 7.4): 1.9010499
• Log P: 2.7285135
• 摩尔折射率: 106.1865 cm^3
• 极化性: 40.22848 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.69
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4