methyl (1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 478173
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C15H21N3O2/c1-20-15(19)18-10-13-2-3-14(18)11-17(9-13)8-12-4-6-16-7-5-12/h4-7,13-14H,2-3,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: KBFLLQHTJBWMPN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: methyl (1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: methyl (1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5642326
• LogD (pH = 7.4): 0.20693357
• Log P: 0.96036136
• 摩尔折射率: 76.2101 cm^3
• 极化性: 29.814505 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: 0.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3