(1S,5R)-3-(oxan-4-yl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543726
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C23H33N3O2/c27-23(21-5-1-2-6-22(21)24-11-3-4-12-24)26-16-18-7-8-20(26)17-25(15-18)19-9-13-28-14-10-19/h1-2,5-6,18-20H,3-4,7-17H2/t18-,20+/m0/s1
• InChIKey: FHUDYWUTVCCEEY-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-pyrrolidin-1-ylbenzoyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1083752
• LogD (pH = 7.4): 0.40626025
• Log P: 2.1634715
• 摩尔折射率: 113.2464 cm^3
• 极化性: 43.068108 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3