(1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 318548
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cnccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O2/c23-18(9-15-5-2-8-20-10-15)21-12-16-6-7-17(13-21)22(19(16)24)11-14-3-1-4-14/h2,5,8,10,14,16-17H,1,3-4,6-7,9,11-13H2/t16-,17+/m0/s1
• InChIKey: VXKRHVUFEPRUDT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(3-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9355123
• LogD (pH = 7.4): 1.0154
• Log P: 1.0165468
• 摩尔折射率: 90.912 cm^3
• 极化性: 35.444256 Å^3
• 极化表面积: 53.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.24
• 极化表面积: 53.51 Å^2