(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 704868
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O/c1-21-10-4-9-19-11-15-6-7-17(14-19)20(12-15)13-16-5-2-3-8-18-16/h2-3,5,8,15,17H,4,6-7,9-14H2,1H3/t15-,17+/m0/s1
• InChIKey: NFDACBWBZXPRTC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-methoxypropyl)-6-(2-pyridinylmethyl)-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): -2.2371254
• LogD (pH = 7.4): -0.4096673
• Log P: 1.208632
• 摩尔折射率: 85.702 cm^3
• 极化性: 33.822357 Å^3
• 极化表面积: 28.6 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: 0.82
• LOG S: 0.3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6