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

• ChemBase编号: 340307
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccncc1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-13-18(14(2)25-21-13)12-23-17-4-3-16(19(23)24)10-22(11-17)9-15-5-7-20-8-6-15/h5-8,16-17H,3-4,9-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: SVFZFPKFWCZURH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1964512
• LogD (pH = 7.4): 0.47328892
• Log P: 0.8745899
• 摩尔折射率: 95.7843 cm^3
• 极化性: 36.38508 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.86
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4