1-[(1S,5R)-6-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 319297
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2c(OCCC)cccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-3-10-24-18-7-5-4-6-17(18)19(23)21-12-15-8-9-16(21)13-20(11-15)14(2)22/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: DZPXHIPXBJPXBD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6369971
• LogD (pH = 7.4): 1.6369973
• Log P: 1.6369973
• 摩尔折射率: 92.8083 cm^3
• 极化性: 35.694 Å^3
• 极化表面积: 49.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 49.85 Å^2