1-[(1S,5R)-6-(4-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 569425
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2ccc(cc2)OCCC)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-3-10-24-18-8-5-16(6-9-18)19(23)21-12-15-4-7-17(21)13-20(11-15)14(2)22/h5-6,8-9,15,17H,3-4,7,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: AAFGBCPFOGKVNC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(4-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(4-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(4-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.636997
• LogD (pH = 7.4): 1.6369973
• Log P: 1.6369973
• 摩尔折射率: 92.8083 cm^3
• 极化性: 35.691322 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4