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

• ChemBase编号: 602570
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)OCCCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c1-2-3-10-23-18(22)21-13-16-4-5-17(21)14-20(12-16)11-15-6-8-19-9-7-15/h6-9,16-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: PBUOEVMXXXPKND-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: butyl (1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: butyl (1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: butyl (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): -0.24033353
• LogD (pH = 7.4): 1.5308326
• Log P: 2.2842603
• 摩尔折射率: 90.0837 cm^3
• 极化性: 35.33492 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: 2.11
• LOG S: -1.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6