(1S,5R)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 587396
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(occ1CN1C[C@@H]2C(=O)N[C@H](C1)CCC2)c1ccccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c22-17-14-7-4-8-15(19-17)10-21(9-14)11-16-12-23-18(20-16)13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2,(H,19,22)/t14-,15+/m1/s1
• InChIKey: MVKLPYFHQJSDFG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.944859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24216348
• LogD (pH = 7.4): 1.4637847
• Log P: 1.9413384
• 摩尔折射率: 97.1385 cm^3
• 极化性: 34.431416 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.52
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3