(1S,5R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 498425
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3onc(c3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-13-8-17(26-21-13)9-18(24)22-10-14-5-6-16(12-22)23(19(14)25)11-15-4-2-3-7-20-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: MDBGZZHIRJZRBX-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.004414858
• LogD (pH = 7.4): 0.013035228
• Log P: 0.013262645
• 摩尔折射率: 94.3704 cm^3
• 极化性: 36.18426 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.53
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4