(1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 352853
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOCc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CCOCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(21-8-4-5-11-23-21)25-15-19-9-10-20(16-25)24(14-19)12-13-27-17-18-6-2-1-3-7-18/h1-8,11,19-20H,9-10,12-17H2/t19-,20-/m1/s1
• InChIKey: ZKPRCELSOVQCEV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(benzyloxy)ethyl]-3-(2-pyridinylcarbonyl)-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): 0.06308587
• LogD (pH = 7.4): 1.8276874
• Log P: 2.5341194
• 摩尔折射率: 105.9285 cm^3
• 极化性: 41.03606 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6