(1S,5R)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 821351
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)C1CC1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H25N5O3/c1-11-16(12(2)26-21-11)9-24-15-6-5-14(19(24)25)7-23(8-15)10-17-20-18(27-22-17)13-3-4-13/h13-15H,3-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HLRZBMVFJQDYQG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2202173
• LogD (pH = 7.4): 1.4323854
• Log P: 1.4358878
• 摩尔折射率: 99.9079 cm^3
• 极化性: 37.189404 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5