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

• ChemBase编号: 416561
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(onc3C)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N3O2/c1-12-17(13(2)23-19-12)11-20-9-15-6-7-16(10-20)21(18(15)22)8-14-4-3-5-14/h14-16H,3-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MRHHARHLKYVQDK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4805889
• LogD (pH = 7.4): 1.1890152
• Log P: 1.5929352
• 摩尔折射率: 89.8716 cm^3
• 极化性: 34.330727 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: 1.82
• LOG S: -3.07
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4