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

• ChemBase编号: 667585
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCc3cnccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c26-21(11-9-17-5-4-12-23-13-17)25-15-18-8-10-20(25)16-24(14-18)22(27)19-6-2-1-3-7-19/h1-7,12-13,18,20H,8-11,14-16H2/t18-,20+/m0/s1
• InChIKey: VUIRDCLQCINAER-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[3-(3-pyridinyl)propanoyl]-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): 1.8846623
• LogD (pH = 7.4): 1.9752522
• Log P: 1.9765744
• 摩尔折射率: 104.2385 cm^3
• 极化性: 40.01974 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: 1.27
• LOG S: -1.64
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4