(1S,5R)-6-cyclopropanecarbonyl-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 705271
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)C2CC2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)C1CC1
• InChI: InChI=1S/C17H25N3O2/c1-11-16(12(2)22-18-11)10-19-7-13-3-6-15(9-19)20(8-13)17(21)14-4-5-14/h13-15H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: SGIYBIGSXKFLNF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cyclopropanecarbonyl-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cyclopropanecarbonyl-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylcarbonyl)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-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): -1.4442637
• LogD (pH = 7.4): 0.3211338
• Log P: 1.0340158
• 摩尔折射率: 85.3258 cm^3
• 极化性: 32.493237 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.06
• LOG S: -2.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3