2-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 524420
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)COc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)COc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-20(15-27-19-4-2-1-3-5-19)24-13-16-6-7-18(24)14-23(12-16)21(26)17-8-10-22-11-9-17/h1-5,8-11,16,18H,6-7,12-15H2/t16-,18+/m0/s1
• InChIKey: CRZNNOWLLDOIHB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(phenoxyacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2117196
• LogD (pH = 7.4): 1.2145334
• Log P: 1.2145694
• 摩尔折射率: 100.8777 cm^3
• 极化性: 38.867535 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4