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

• ChemBase编号: 521056
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCCOc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-22(7-4-14-29-21-5-2-1-3-6-21)26-16-18-8-9-20(26)17-25(15-18)23(28)19-10-12-24-13-11-19/h1-3,5-6,10-13,18,20H,4,7-9,14-17H2/t18-,20+/m0/s1
• InChIKey: VIOKSEJJIHWZML-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(4-phenoxybutanoyl)-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): 1.7373931
• LogD (pH = 7.4): 1.7402073
• Log P: 1.7402434
• 摩尔折射率: 110.3321 cm^3
• 极化性: 42.546066 Å^3
• 极化表面积: 62.74 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: 1.53
• LOG S: -3.38
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6