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

• ChemBase编号: 395140
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-16(25)23-13-17-10-11-19(15-23)24(14-17)22(26)18-6-5-9-21(12-18)27-20-7-3-2-4-8-20/h2-9,12,17,19H,10-11,13-15H2,1H3/t17-,19+/m0/s1
• InChIKey: QVEVRLIZSDVKSF-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.415625
• LogD (pH = 7.4): 2.4156256
• Log P: 2.4156256
• 摩尔折射率: 103.3133 cm^3
• 极化性: 39.810844 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3