(1S,5R)-3-(4-methylbenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 570123
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-15-5-7-16(8-6-15)20(25)23-12-17-9-10-19(14-23)24(21(17)26)13-18-4-2-3-11-22-18/h2-8,11,17,19H,9-10,12-14H2,1H3/t17-,19+/m0/s1
• InChIKey: COGATQOKYOKQJA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylbenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylbenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-methylbenzoyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.112929
• LogD (pH = 7.4): 2.1303747
• Log P: 2.130602
• 摩尔折射率: 99.4492 cm^3
• 极化性: 38.10029 Å^3
• 极化表面积: 53.51 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: 0.82
• LOG S: -1.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3