1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 607031
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCc3ccncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCc1ccncc1
• InChI: InChI=1S/C20H27N3O2/c24-19(7-5-15-8-10-21-11-9-15)23-13-16-4-6-18(23)14-22(12-16)20(25)17-2-1-3-17/h8-11,16-18H,1-7,12-14H2/t16-,18+/m0/s1
• InChIKey: UYHJBXQQXIFDRF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(3-pyridin-4-ylpropanoyl)-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): 1.2301975
• LogD (pH = 7.4): 1.3450239
• Log P: 1.3467648
• 摩尔折射率: 95.5682 cm^3
• 极化性: 37.284557 Å^3
• 极化表面积: 53.51 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: 1.49
• LOG S: -1.66
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4