3-ethoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 566260
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCOCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c1-2-23-10-8-18(22)21-12-15-6-7-17(21)14-20(11-15)13-16-5-3-4-9-19-16/h3-5,9,15,17H,2,6-8,10-14H2,1H3/t15-,17+/m0/s1
• InChIKey: MBDUNNQZFZHSAG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-ethoxypropanoyl)-3-(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): -1.0117555
• LogD (pH = 7.4): 0.5616719
• Log P: 0.8422413
• 摩尔折射率: 89.9657 cm^3
• 极化性: 35.33601 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: 0.96
• LOG S: -1.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6