(1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 587730
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccncc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O/c22-18-16-4-5-17(21(18)11-14-2-1-3-14)13-20(12-16)10-15-6-8-19-9-7-15/h6-9,14,16-17H,1-5,10-13H2/t16-,17+/m0/s1
• InChIKey: VEGLAYZFOUBGTC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-pyridinylmethyl)-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): -0.51579434
• LogD (pH = 7.4): 1.1947976
• Log P: 1.6797858
• 摩尔折射率: 86.5315 cm^3
• 极化性: 33.914936 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4