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

• ChemBase编号: 554931
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOCc1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCOCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-7-4-10-23-13-20)25-15-19-8-9-21(16-25)24(14-19)11-12-27-17-18-5-2-1-3-6-18/h1-7,10,13,19,21H,8-9,11-12,14-17H2/t19-,21-/m1/s1
• InChIKey: SVSCCLOODIKIHO-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(benzyloxy)ethyl]-3-(3-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): -0.35815963
• LogD (pH = 7.4): 1.412553
• Log P: 2.1482692
• 摩尔折射率: 106.3005 cm^3
• 极化性: 41.031036 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: 1.49
• LOG S: -3.14
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6